
     Program PWSCF v.6.7MaX starts on 13Jan2021 at 16:25:33 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
 WARNING: VELOCITIES FROM INPUT FILE WILL BE IGNORED
 Using CP units for velocities
     Message from routine scan_end:
     No INFO block end statement, possibly corrupted file
 After first step from input file, I will read from the CPV trajectory traj/cp
 SKIPPING STEP FROM INPUT FILE
 STEP          111  8.054880000000000E-003

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2561    2561    641                96969    96969   12053
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    1000.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     scf convergence threshold =      1.0E-11
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     energy convergence thresh.=      0.0E+00
     force convergence thresh. =      0.0E+00
     Exchange-correlation=  SLA  PW   PBX  PBC
                           (   1   4   3   4   0   0   0)
     nstep                     =           50


     celldm(1)=  10.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for H  read from file:
     ../pseudo/H_HSCV_PBE-1.0.upf
     MD5 check sum: 9381039c3e76055a91507fe4cf572eb6
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2000 points,  0 beta functions with: 

     PseudoPot. # 2 for O  read from file:
     ../pseudo/O_HSCV_PBE-1.0.upf
     MD5 check sum: d1ac96ff7cc4673fd84f2420bd578511
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2000 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        O              6.00    16.00000     O ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0595488   0.0955505   0.1126784  )
         2           H   tau(   2) = (  -0.0641364  -0.0228529  -0.1386662  )
         3           O   tau(   3) = (  -0.0304863  -0.0522190   0.0403518  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    48485 G-vectors     FFT dimensions: (  60,  60,  60)

     Estimated max dynamical RAM per process >      38.44 MB

     Initial potential from superposition of free atoms

     starting charge    7.99998, renormalised to    8.00000

     negative rho (up, down):  1.423E-08 0.000E+00
     Starting wfcs are    6 randomized atomic wfcs
     charge density from previous step

     negative rho (up, down):  1.423E-08 0.000E+00

     total cpu time spent up to now is        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -34.16601825 Ry
     estimated scf accuracy    <       0.44946874 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.62E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -34.28932567 Ry
     estimated scf accuracy    <       0.35785828 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.47E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.007E-07 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -34.34896908 Ry
     estimated scf accuracy    <       0.00417709 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -34.35057058 Ry
     estimated scf accuracy    <       0.00284778 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -34.35059511 Ry
     estimated scf accuracy    <       0.00059566 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.45E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -34.35056101 Ry
     estimated scf accuracy    <       0.00020158 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -34.35060540 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -34.35060719 Ry
     estimated scf accuracy    <       0.00000129 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -34.35060679 Ry
     estimated scf accuracy    <       0.00000070 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.79E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -34.35060702 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -34.35060704 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.70E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -34.35060704 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration # 13     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.14E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -34.35060704 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration # 14     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.14E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0029 -12.2280  -8.0460  -6.1819

     highest occupied level (ev):    -6.1819

!    total energy              =     -34.35060704 Ry
     estimated scf accuracy    <          4.3E-13 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is        2.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -34.35059436 Ry
     estimated scf accuracy    <       0.00000205 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -34.35059481 Ry
     estimated scf accuracy    <       0.00000076 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -34.35059498 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -34.35059498 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.87E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -34.35059498 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9990 -12.2224  -8.0470  -6.1811

     highest occupied level (ev):    -6.1811

!    total energy              =     -34.35059498 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.07s CPU      0.08s WALL (       1 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.07s CPU      0.08s WALL (       1 calls)
     calcolo_i    :      0.00s CPU      0.00s WALL (       1 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is        3.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -34.35058082 Ry
     estimated scf accuracy    <       0.00000205 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -34.35058127 Ry
     estimated scf accuracy    <       0.00000076 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.54E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -34.35058143 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -34.35058143 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -34.35058143 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9951 -12.2167  -8.0480  -6.1803

     highest occupied level (ev):    -6.1803

!    total energy              =     -34.35058143 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      0.04s CPU      0.04s WALL (       1 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.04s CPU      0.04s WALL (       1 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      0.24s CPU      0.24s WALL (       1 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       1 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       1 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      0.48s CPU      0.48s WALL (       2 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       2 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       2 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      0.72s CPU      0.73s WALL (       3 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       3 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       3 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      0.84s CPU      0.86s WALL (       1 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.192707706589E-02  0.436917885296E-02 -0.220026364615E-02
center of mass velocity of type   1:  -0.604804521583E-03  0.293350221689E-02 -0.215601511005E-02
center of mass velocity of type   2:   0.756005651979E-04 -0.366687777111E-03  0.269501888757E-03
 STEP          114  8.272580000000000E-003
     charge density from previous step

     total cpu time spent up to now is        5.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.66E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -34.34970559 Ry
     estimated scf accuracy    <       0.00087653 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -34.34990714 Ry
     estimated scf accuracy    <       0.00041543 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.19E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -34.34998821 Ry
     estimated scf accuracy    <       0.00000387 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.84E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -34.34998833 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.25E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -34.34998848 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -34.34998848 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.8 secs

     total energy              =     -34.34998848 Ry
     estimated scf accuracy    <          6.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9205 -12.1140  -8.0629  -6.1644

     highest occupied level (ev):    -6.1644

!    total energy              =     -34.34998848 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step

     total cpu time spent up to now is        7.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.1 secs

     total energy              =     -34.34992391 Ry
     estimated scf accuracy    <       0.00000350 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -34.34992471 Ry
     estimated scf accuracy    <       0.00000137 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.4 secs

     total energy              =     -34.34992500 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.5 secs

     total energy              =     -34.34992500 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.6 secs

     total energy              =     -34.34992500 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.00E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9151 -12.1069  -8.0637  -6.1633

     highest occupied level (ev):    -6.1633

!    total energy              =     -34.34992500 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.15s CPU      0.15s WALL (       2 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.15s CPU      0.15s WALL (       2 calls)
     calcolo_i    :      0.00s CPU      0.00s WALL (       2 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is        7.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -34.34985809 Ry
     estimated scf accuracy    <       0.00000351 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.2 secs

     total energy              =     -34.34985889 Ry
     estimated scf accuracy    <       0.00000138 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.3 secs

     total energy              =     -34.34985918 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.5 secs

     total energy              =     -34.34985918 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.6 secs

     total energy              =     -34.34985918 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9098 -12.0998  -8.0646  -6.1622

     highest occupied level (ev):    -6.1622

!    total energy              =     -34.34985918 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      0.08s CPU      0.08s WALL (       2 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.08s CPU      0.08s WALL (       2 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      0.96s CPU      0.97s WALL (       4 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       4 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       4 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      1.19s CPU      1.20s WALL (       5 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       5 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       5 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      1.42s CPU      1.43s WALL (       6 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       6 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       6 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      1.66s CPU      1.70s WALL (       2 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.177150426516E-02  0.468313311312E-02 -0.233542317840E-02
center of mass velocity of type   1:  -0.455100155661E-03  0.348744114053E-02 -0.260032626006E-02
center of mass velocity of type   2:   0.568875194576E-04 -0.435930142566E-03  0.325040782507E-03
 STEP          117  8.490279999999999E-003
     charge density from previous step

     total cpu time spent up to now is        9.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.97E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.1 secs

     total energy              =     -34.34786539 Ry
     estimated scf accuracy    <       0.00132558 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.2 secs

     total energy              =     -34.34817759 Ry
     estimated scf accuracy    <       0.00065694 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.21E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.3 secs

     total energy              =     -34.34830358 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.4 secs

     total energy              =     -34.34830376 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.6 secs

     total energy              =     -34.34830401 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.7 secs

     total energy              =     -34.34830402 Ry
     estimated scf accuracy    <          3.5E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.9 secs

     total energy              =     -34.34830401 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8163 -11.9775  -8.0781  -6.1422

     highest occupied level (ev):    -6.1422

!    total energy              =     -34.34830401 Ry
     estimated scf accuracy    <          8.2E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step

     total cpu time spent up to now is       11.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.2 secs

     total energy              =     -34.34817196 Ry
     estimated scf accuracy    <       0.00000504 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.4 secs

     total energy              =     -34.34817311 Ry
     estimated scf accuracy    <       0.00000227 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.5 secs

     total energy              =     -34.34817356 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.00E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.6 secs

     total energy              =     -34.34817357 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.8 secs

     total energy              =     -34.34817357 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8100 -11.9694  -8.0789  -6.1409

     highest occupied level (ev):    -6.1409

!    total energy              =     -34.34817357 Ry
     estimated scf accuracy    <          1.8E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      0.22s CPU      0.23s WALL (       3 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.22s CPU      0.23s WALL (       3 calls)
     calcolo_i    :      0.01s CPU      0.01s WALL (       3 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       12.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       12.2 secs

     total energy              =     -34.34803856 Ry
     estimated scf accuracy    <       0.00000505 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.4 secs

     total energy              =     -34.34803971 Ry
     estimated scf accuracy    <       0.00000228 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.5 secs

     total energy              =     -34.34804017 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.6 secs

     total energy              =     -34.34804017 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.8 secs

     total energy              =     -34.34804017 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8038 -11.9613  -8.0797  -6.1395

     highest occupied level (ev):    -6.1395

!    total energy              =     -34.34804017 Ry
     estimated scf accuracy    <          1.8E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
     hartree_curr :      0.11s CPU      0.12s WALL (       3 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.11s CPU      0.11s WALL (       3 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      1.64s CPU      1.65s WALL (       7 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       7 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       7 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      1.85s CPU      1.86s WALL (       8 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       8 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       8 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      2.06s CPU      2.07s WALL (       9 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (       9 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (       9 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      2.41s CPU      2.47s WALL (       3 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.153478169698E-02  0.489250265436E-02 -0.226960030132E-02
center of mass velocity of type   1:  -0.287295849225E-03  0.396215429115E-02 -0.290731477928E-02
center of mass velocity of type   2:   0.359119811531E-04 -0.495269286394E-03  0.363414347410E-03
 STEP          120  8.707980000000001E-003
     charge density from previous step

     total cpu time spent up to now is       14.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.1 secs

     total energy              =     -34.34472173 Ry
     estimated scf accuracy    <       0.00172799 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.3 secs

     total energy              =     -34.34513191 Ry
     estimated scf accuracy    <       0.00088511 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.4 secs

     total energy              =     -34.34529989 Ry
     estimated scf accuracy    <       0.00000570 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.5 secs

     total energy              =     -34.34530017 Ry
     estimated scf accuracy    <       0.00000171 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -34.34530051 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.8 secs

     total energy              =     -34.34530052 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.96E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.9 secs

     total energy              =     -34.34530052 Ry
     estimated scf accuracy    <          6.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.02E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6970 -11.8246  -8.0928  -6.1168

     highest occupied level (ev):    -6.1168

!    total energy              =     -34.34530052 Ry
     estimated scf accuracy    <          9.5E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step

     total cpu time spent up to now is       15.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       15.3 secs

     total energy              =     -34.34508696 Ry
     estimated scf accuracy    <       0.00000665 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.4 secs

     total energy              =     -34.34508852 Ry
     estimated scf accuracy    <       0.00000340 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.25E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.6 secs

     total energy              =     -34.34508917 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.7 secs

     total energy              =     -34.34508917 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.21E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.8 secs

     total energy              =     -34.34508917 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6900 -11.8156  -8.0936  -6.1153

     highest occupied level (ev):    -6.1153

!    total energy              =     -34.34508917 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.30s CPU      0.30s WALL (       4 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.30s CPU      0.30s WALL (       4 calls)
     calcolo_i    :      0.01s CPU      0.01s WALL (       4 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       16.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.3 secs

     total energy              =     -34.34487220 Ry
     estimated scf accuracy    <       0.00000666 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.33E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.4 secs

     total energy              =     -34.34487377 Ry
     estimated scf accuracy    <       0.00000342 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.27E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.5 secs

     total energy              =     -34.34487442 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.7 secs

     total energy              =     -34.34487442 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.28E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.8 secs

     total energy              =     -34.34487442 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6830 -11.8067  -8.0944  -6.1138

     highest occupied level (ev):    -6.1138

!    total energy              =     -34.34487442 Ry
     estimated scf accuracy    <          2.2E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000002     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      0.15s CPU      0.16s WALL (       4 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.15s CPU      0.15s WALL (       4 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      2.28s CPU      2.30s WALL (      10 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      10 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      10 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      2.50s CPU      2.52s WALL (      11 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      11 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      11 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      2.71s CPU      2.73s WALL (      12 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      12 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      12 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      3.18s CPU      3.26s WALL (       4 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.131316771796E-02  0.505477824655E-02 -0.204947041718E-02
center of mass velocity of type   1:  -0.118511953642E-03  0.443889738559E-02 -0.312889603130E-02
center of mass velocity of type   2:   0.148139942052E-04 -0.554862173199E-03  0.391112003912E-03
 STEP          123  8.925680000000000E-003
     charge density from previous step

     total cpu time spent up to now is       18.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.56E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.2 secs

     total energy              =     -34.34003619 Ry
     estimated scf accuracy    <       0.00212100 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.3 secs

     total energy              =     -34.34054040 Ry
     estimated scf accuracy    <       0.00112010 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.4 secs

     total energy              =     -34.34075122 Ry
     estimated scf accuracy    <       0.00000657 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.22E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       18.6 secs

     total energy              =     -34.34075140 Ry
     estimated scf accuracy    <       0.00000282 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.7 secs

     total energy              =     -34.34075207 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.8 secs

     total energy              =     -34.34075209 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.84E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.0 secs

     total energy              =     -34.34075210 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       19.1 secs

     total energy              =     -34.34075210 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.2 secs

     total energy              =     -34.34075210 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       19.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5656 -11.6583  -8.1070  -6.0889

     highest occupied level (ev):    -6.0889

!    total energy              =     -34.34075210 Ry
     estimated scf accuracy    <          8.5E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is       19.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.6 secs

     total energy              =     -34.34044956 Ry
     estimated scf accuracy    <       0.00000786 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.82E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.7 secs

     total energy              =     -34.34045141 Ry
     estimated scf accuracy    <       0.00000415 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.18E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.8 secs

     total energy              =     -34.34045219 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.0 secs

     total energy              =     -34.34045220 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.1 secs

     total energy              =     -34.34045220 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5580 -11.6487  -8.1078  -6.0873

     highest occupied level (ev):    -6.0873

!    total energy              =     -34.34045220 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.37s CPU      0.38s WALL (       5 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.37s CPU      0.38s WALL (       5 calls)
     calcolo_i    :      0.01s CPU      0.01s WALL (       5 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       20.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       20.6 secs

     total energy              =     -34.34014601 Ry
     estimated scf accuracy    <       0.00000783 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.7 secs

     total energy              =     -34.34014785 Ry
     estimated scf accuracy    <       0.00000413 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.8 secs

     total energy              =     -34.34014863 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       21.0 secs

     total energy              =     -34.34014863 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       21.1 secs

     total energy              =     -34.34014864 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       21.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5504 -11.6392  -8.1086  -6.0857

     highest occupied level (ev):    -6.0857

!    total energy              =     -34.34014864 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
     hartree_curr :      0.18s CPU      0.20s WALL (       5 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.19s CPU      0.19s WALL (       5 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      2.94s CPU      2.95s WALL (      13 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      13 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      13 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      3.15s CPU      3.17s WALL (      14 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      14 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      14 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      3.36s CPU      3.38s WALL (      15 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      15 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      15 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      3.95s CPU      4.05s WALL (       5 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.117781080928E-02  0.506720441596E-02 -0.175451423745E-02
center of mass velocity of type   1:   0.125017890547E-04  0.485024821607E-02 -0.329014453889E-02
center of mass velocity of type   2:  -0.156272363183E-05 -0.606281027009E-03  0.411268067362E-03
 STEP          126  9.143380000000000E-003
     charge density from previous step

     total cpu time spent up to now is       22.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.73E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       22.5 secs

     total energy              =     -34.33370454 Ry
     estimated scf accuracy    <       0.00259391 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.6 secs

     total energy              =     -34.33435576 Ry
     estimated scf accuracy    <       0.00160041 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.7 secs

     total energy              =     -34.33463421 Ry
     estimated scf accuracy    <       0.00000657 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.22E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       22.8 secs

     total energy              =     -34.33463761 Ry
     estimated scf accuracy    <       0.00000511 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.0 secs

     total energy              =     -34.33463834 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.72E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.1 secs

     total energy              =     -34.33463838 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.2 secs

     total energy              =     -34.33463838 Ry
     estimated scf accuracy    <          6.7E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.39E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.4 secs

     total energy              =     -34.33463838 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.94E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4278 -11.4848  -8.1211  -6.0598

     highest occupied level (ev):    -6.0598

!    total energy              =     -34.33463838 Ry
     estimated scf accuracy    <          4.2E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is       23.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.8 secs

     total energy              =     -34.33425222 Ry
     estimated scf accuracy    <       0.00000845 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.9 secs

     total energy              =     -34.33425418 Ry
     estimated scf accuracy    <       0.00000456 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.70E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.0 secs

     total energy              =     -34.33425505 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.2 secs

     total energy              =     -34.33425505 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.3 secs

     total energy              =     -34.33425505 Ry
     estimated scf accuracy    <          8.2E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.4 secs

     total energy              =     -34.33425505 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.6 secs

     total energy              =     -34.33425505 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       24.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4201 -11.4751  -8.1219  -6.0582

     highest occupied level (ev):    -6.0582

!    total energy              =     -34.33425505 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      0.45s CPU      0.46s WALL (       6 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.45s CPU      0.46s WALL (       6 calls)
     calcolo_i    :      0.01s CPU      0.01s WALL (       6 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       24.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.0 secs

     total energy              =     -34.33386527 Ry
     estimated scf accuracy    <       0.00000844 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.2 secs

     total energy              =     -34.33386723 Ry
     estimated scf accuracy    <       0.00000456 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.69E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.3 secs

     total energy              =     -34.33386809 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.4 secs

     total energy              =     -34.33386809 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.6 secs

     total energy              =     -34.33386810 Ry
     estimated scf accuracy    <          8.3E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.7 secs

     total energy              =     -34.33386810 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.8 secs

     total energy              =     -34.33386810 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       25.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4123 -11.4653  -8.1227  -6.0566

     highest occupied level (ev):    -6.0566

!    total energy              =     -34.33386810 Ry
     estimated scf accuracy    <          2.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999998     
 check_charge   3.99999999999999     
 check_charge   3.99999999999999     
     hartree_curr :      0.22s CPU      0.24s WALL (       6 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.23s CPU      0.23s WALL (       6 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      3.59s CPU      3.62s WALL (      16 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      16 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      16 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      3.83s CPU      3.85s WALL (      17 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      17 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      17 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      4.07s CPU      4.09s WALL (      18 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      18 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      18 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      4.77s CPU      4.89s WALL (       6 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.107504271865E-02  0.493848596495E-02 -0.143810925587E-02
center of mass velocity of type   1:   0.101293691999E-03  0.512170578205E-02 -0.338936225758E-02
center of mass velocity of type   2:  -0.126617114999E-04 -0.640213222756E-03  0.423670282198E-03
 STEP          129  9.361080000000001E-003
     charge density from previous step

     total cpu time spent up to now is       27.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.80E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       27.3 secs

     total energy              =     -34.32608924 Ry
     estimated scf accuracy    <       0.00275454 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.44E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.4 secs

     total energy              =     -34.32677766 Ry
     estimated scf accuracy    <       0.00176004 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.5 secs

     total energy              =     -34.32708066 Ry
     estimated scf accuracy    <       0.00000722 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.02E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       27.7 secs

     total energy              =     -34.32708473 Ry
     estimated scf accuracy    <       0.00000628 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.8 secs

     total energy              =     -34.32708559 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       28.0 secs

     total energy              =     -34.32708566 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.1 secs

     total energy              =     -34.32708566 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is       28.2 secs

     total energy              =     -34.32708566 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2890 -11.3095  -8.1354  -6.0309

     highest occupied level (ev):    -6.0309

!    total energy              =     -34.32708566 Ry
     estimated scf accuracy    <          5.9E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is       28.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       28.6 secs

     total energy              =     -34.32662360 Ry
     estimated scf accuracy    <       0.00000878 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.7 secs

     total energy              =     -34.32662563 Ry
     estimated scf accuracy    <       0.00000486 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.9 secs

     total energy              =     -34.32662654 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       29.0 secs

     total energy              =     -34.32662654 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       29.1 secs

     total energy              =     -34.32662655 Ry
     estimated scf accuracy    <          9.9E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       29.3 secs

     total energy              =     -34.32662655 Ry
     estimated scf accuracy    <          4.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.02E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       29.4 secs

     total energy              =     -34.32662655 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       29.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2813 -11.2998  -8.1362  -6.0293

     highest occupied level (ev):    -6.0293

!    total energy              =     -34.32662655 Ry
     estimated scf accuracy    <          3.1E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.52s CPU      0.53s WALL (       7 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.53s CPU      0.53s WALL (       7 calls)
     calcolo_i    :      0.01s CPU      0.01s WALL (       7 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       29.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       29.8 secs

     total energy              =     -34.32616110 Ry
     estimated scf accuracy    <       0.00000874 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.0 secs

     total energy              =     -34.32616311 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.1 secs

     total energy              =     -34.32616402 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.73E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       30.2 secs

     total energy              =     -34.32616402 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.4 secs

     total energy              =     -34.32616403 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.5 secs

     total energy              =     -34.32616403 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.11E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       30.7 secs

     total energy              =     -34.32616403 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       30.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2736 -11.2901  -8.1370  -6.0277

     highest occupied level (ev):    -6.0277

!    total energy              =     -34.32616403 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
     hartree_curr :      0.25s CPU      0.28s WALL (       7 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.26s CPU      0.26s WALL (       7 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      4.31s CPU      4.34s WALL (      19 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      19 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      19 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      4.56s CPU      4.58s WALL (      20 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      20 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      20 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      4.80s CPU      4.83s WALL (      21 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      21 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      21 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      5.62s CPU      5.77s WALL (       7 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.949417648387E-03  0.472788810898E-02 -0.107578820102E-02
center of mass velocity of type   1:   0.197758353896E-03  0.533094537409E-02 -0.342054708289E-02
center of mass velocity of type   2:  -0.247197942370E-04 -0.666368171761E-03  0.427568385362E-03
 STEP          132  9.578780000000000E-003
     charge density from previous step

     total cpu time spent up to now is       32.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.81E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       32.1 secs

     total energy              =     -34.31722727 Ry
     estimated scf accuracy    <       0.00282907 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       32.3 secs

     total energy              =     -34.31792996 Ry
     estimated scf accuracy    <       0.00187348 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       32.4 secs

     total energy              =     -34.31824905 Ry
     estimated scf accuracy    <       0.00000779 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.74E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       32.5 secs

     total energy              =     -34.31825327 Ry
     estimated scf accuracy    <       0.00000898 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.74E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       32.7 secs

     total energy              =     -34.31825483 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       32.8 secs

     total energy              =     -34.31825487 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       32.9 secs

     total energy              =     -34.31825487 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.93E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       33.1 secs

     total energy              =     -34.31825487 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       33.2 secs

     total energy              =     -34.31825487 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       33.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1521 -11.1352  -8.1500  -6.0026

     highest occupied level (ev):    -6.0026

!    total energy              =     -34.31825487 Ry
     estimated scf accuracy    <          7.3E-14 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is       33.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       33.6 secs

     total energy              =     -34.31772925 Ry
     estimated scf accuracy    <       0.00000876 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       33.7 secs

     total energy              =     -34.31773125 Ry
     estimated scf accuracy    <       0.00000496 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       33.8 secs

     total energy              =     -34.31773218 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       33.9 secs

     total energy              =     -34.31773218 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       34.1 secs

     total energy              =     -34.31773219 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       34.2 secs

     total energy              =     -34.31773219 Ry
     estimated scf accuracy    <          6.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.19E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       34.3 secs

     total energy              =     -34.31773219 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       34.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1446 -11.1256  -8.1508  -6.0011

     highest occupied level (ev):    -6.0011

!    total energy              =     -34.31773219 Ry
     estimated scf accuracy    <          3.6E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.60s CPU      0.61s WALL (       8 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.60s CPU      0.61s WALL (       8 calls)
     calcolo_i    :      0.02s CPU      0.02s WALL (       8 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       34.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       34.8 secs

     total energy              =     -34.31720349 Ry
     estimated scf accuracy    <       0.00000874 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       34.9 secs

     total energy              =     -34.31720548 Ry
     estimated scf accuracy    <       0.00000495 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       35.0 secs

     total energy              =     -34.31720641 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       35.2 secs

     total energy              =     -34.31720641 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       35.3 secs

     total energy              =     -34.31720641 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       35.4 secs

     total energy              =     -34.31720641 Ry
     estimated scf accuracy    <          6.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.33E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       35.6 secs

     total energy              =     -34.31720641 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       35.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1371 -11.1161  -8.1517  -5.9995

     highest occupied level (ev):    -5.9995

!    total energy              =     -34.31720641 Ry
     estimated scf accuracy    <          3.7E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      0.29s CPU      0.32s WALL (       8 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.30s CPU      0.30s WALL (       8 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      5.05s CPU      5.08s WALL (      22 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      22 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      22 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      5.30s CPU      5.33s WALL (      23 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      23 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      23 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      5.53s CPU      5.57s WALL (      24 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      24 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      24 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      6.47s CPU      6.64s WALL (       8 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.850296610310E-03  0.450138380486E-02 -0.766470046633E-03
center of mass velocity of type   1:   0.280785912240E-03  0.549493479200E-02 -0.340655029834E-02
center of mass velocity of type   2:  -0.350982390300E-04 -0.686866849000E-03  0.425818787293E-03
 STEP          135  9.796480000000000E-003
     charge density from previous step

     total cpu time spent up to now is       36.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.75E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       37.0 secs

     total energy              =     -34.30741000 Ry
     estimated scf accuracy    <       0.00279528 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.49E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       37.2 secs

     total energy              =     -34.30802114 Ry
     estimated scf accuracy    <       0.00217061 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       37.3 secs

     total energy              =     -34.30842237 Ry
     estimated scf accuracy    <       0.00000909 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is       37.4 secs

     total energy              =     -34.30842767 Ry
     estimated scf accuracy    <       0.00001981 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       37.6 secs

     total energy              =     -34.30843098 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       37.7 secs

     total energy              =     -34.30843107 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       37.8 secs

     total energy              =     -34.30843108 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is       38.0 secs

     total energy              =     -34.30843108 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       38.1 secs

     total energy              =     -34.30843108 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       38.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0204 -10.9651  -8.1654  -5.9758

     highest occupied level (ev):    -5.9758

!    total energy              =     -34.30843108 Ry
     estimated scf accuracy    <          5.7E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is       38.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       38.5 secs

     total energy              =     -34.30786135 Ry
     estimated scf accuracy    <       0.00000839 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       38.6 secs

     total energy              =     -34.30786324 Ry
     estimated scf accuracy    <       0.00000487 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       38.7 secs

     total energy              =     -34.30786415 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       38.9 secs

     total energy              =     -34.30786415 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       39.0 secs

     total energy              =     -34.30786415 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       39.1 secs

     total energy              =     -34.30786415 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       39.3 secs

     total energy              =     -34.30786415 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       39.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0133 -10.9558  -8.1662  -5.9744

     highest occupied level (ev):    -5.9744

!    total energy              =     -34.30786416 Ry
     estimated scf accuracy    <          3.6E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      0.67s CPU      0.68s WALL (       9 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.68s CPU      0.68s WALL (       9 calls)
     calcolo_i    :      0.02s CPU      0.02s WALL (       9 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       39.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       39.8 secs

     total energy              =     -34.30729178 Ry
     estimated scf accuracy    <       0.00000834 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       39.9 secs

     total energy              =     -34.30729365 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       40.0 secs

     total energy              =     -34.30729456 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       40.2 secs

     total energy              =     -34.30729456 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       40.3 secs

     total energy              =     -34.30729457 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       40.5 secs

     total energy              =     -34.30729457 Ry
     estimated scf accuracy    <          8.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       40.6 secs

     total energy              =     -34.30729457 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       40.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0062 -10.9466  -8.1671  -5.9730

     highest occupied level (ev):    -5.9730

!    total energy              =     -34.30729457 Ry
     estimated scf accuracy    <          3.8E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   3.99999999999999     
 check_charge   4.00000000000001     
     hartree_curr :      0.33s CPU      0.37s WALL (       9 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.34s CPU      0.34s WALL (       9 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      5.77s CPU      5.80s WALL (      25 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      25 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      25 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      6.01s CPU      6.05s WALL (      26 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      26 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      26 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      6.25s CPU      6.29s WALL (      27 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      27 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      27 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      7.32s CPU      7.50s WALL (       9 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.786307104518E-03  0.423027094248E-02 -0.501044463237E-03
center of mass velocity of type   1:   0.330552087350E-03  0.555909575789E-02 -0.334425404307E-02
center of mass velocity of type   2:  -0.413190109188E-04 -0.694886969736E-03  0.418031755384E-03
 STEP          138  1.001418000000000E-002
     charge density from previous step

     total cpu time spent up to now is       41.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.62E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       42.1 secs

     total energy              =     -34.29701342 Ry
     estimated scf accuracy    <       0.00263524 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.29E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       42.3 secs

     total energy              =     -34.29757823 Ry
     estimated scf accuracy    <       0.00212652 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       42.4 secs

     total energy              =     -34.29796831 Ry
     estimated scf accuracy    <       0.00000911 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is       42.6 secs

     total energy              =     -34.29797399 Ry
     estimated scf accuracy    <       0.00002221 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       42.7 secs

     total energy              =     -34.29797750 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       42.9 secs

     total energy              =     -34.29797763 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.73E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       43.0 secs

     total energy              =     -34.29797764 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       43.2 secs

     total energy              =     -34.29797764 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       43.3 secs

     total energy              =     -34.29797764 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.73E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       43.5 secs

     total energy              =     -34.29797764 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.35E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       43.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8968 -10.8024  -8.1814  -5.9511

     highest occupied level (ev):    -5.9511

!    total energy              =     -34.29797764 Ry
     estimated scf accuracy    <          7.7E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is       43.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       43.8 secs

     total energy              =     -34.29738353 Ry
     estimated scf accuracy    <       0.00000772 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.65E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       44.0 secs

     total energy              =     -34.29738505 Ry
     estimated scf accuracy    <       0.00000510 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       44.1 secs

     total energy              =     -34.29738609 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       44.3 secs

     total energy              =     -34.29738609 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       44.4 secs

     total energy              =     -34.29738610 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.75E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       44.5 secs

     total energy              =     -34.29738610 Ry
     estimated scf accuracy    <          4.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.27E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       44.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8902 -10.7936  -8.1824  -5.9498

     highest occupied level (ev):    -5.9498

!    total energy              =     -34.29738610 Ry
     estimated scf accuracy    <          7.7E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      0.75s CPU      0.76s WALL (      10 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.75s CPU      0.76s WALL (      10 calls)
     calcolo_i    :      0.02s CPU      0.02s WALL (      10 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       44.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       45.0 secs

     total energy              =     -34.29678976 Ry
     estimated scf accuracy    <       0.00000772 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.66E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       45.1 secs

     total energy              =     -34.29679128 Ry
     estimated scf accuracy    <       0.00000512 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.40E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       45.3 secs

     total energy              =     -34.29679232 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       45.4 secs

     total energy              =     -34.29679233 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.42E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       45.6 secs

     total energy              =     -34.29679233 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       45.7 secs

     total energy              =     -34.29679233 Ry
     estimated scf accuracy    <          5.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.22E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       45.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8836 -10.7849  -8.1833  -5.9485

     highest occupied level (ev):    -5.9485

!    total energy              =     -34.29679233 Ry
     estimated scf accuracy    <          8.0E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000002     
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
     hartree_curr :      0.37s CPU      0.42s WALL (      10 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.38s CPU      0.38s WALL (      10 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      6.50s CPU      6.54s WALL (      28 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      28 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      28 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      6.76s CPU      6.81s WALL (      29 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      29 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      29 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      7.02s CPU      7.07s WALL (      30 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      30 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      30 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      8.23s CPU      8.42s WALL (      10 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.719727084164E-03  0.397054216138E-02 -0.289897183795E-03
center of mass velocity of type   1:   0.369459117581E-03  0.554173890456E-02 -0.322077242908E-02
center of mass velocity of type   2:  -0.461823896977E-04 -0.692717363070E-03  0.402596553635E-03
 STEP          141  1.023188000000000E-002
     charge density from previous step

     total cpu time spent up to now is       47.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.46E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       47.3 secs

     total energy              =     -34.28633835 Ry
     estimated scf accuracy    <       0.00241298 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       47.4 secs

     total energy              =     -34.28676309 Ry
     estimated scf accuracy    <       0.00226624 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       47.6 secs

     total energy              =     -34.28721196 Ry
     estimated scf accuracy    <       0.00000765 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.56E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       47.7 secs

     total energy              =     -34.28721813 Ry
     estimated scf accuracy    <       0.00003549 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.56E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       47.9 secs

     total energy              =     -34.28722179 Ry
     estimated scf accuracy    <       0.00000130 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       48.0 secs

     total energy              =     -34.28722211 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       48.2 secs

     total energy              =     -34.28722212 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       48.3 secs

     total energy              =     -34.28722212 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       48.4 secs

     total energy              =     -34.28722212 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       48.6 secs

     total energy              =     -34.28722212 Ry
     estimated scf accuracy    <          9.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       48.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7827 -10.6488  -8.1982  -5.9286

     highest occupied level (ev):    -5.9286

!    total energy              =     -34.28722212 Ry
     estimated scf accuracy    <          1.1E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is       48.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       49.0 secs

     total energy              =     -34.28662040 Ry
     estimated scf accuracy    <       0.00000693 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.67E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       49.1 secs

     total energy              =     -34.28662174 Ry
     estimated scf accuracy    <       0.00000468 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.2 secs

     total energy              =     -34.28662270 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.87E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       49.3 secs

     total energy              =     -34.28662270 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.5 secs

     total energy              =     -34.28662270 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.6 secs

     total energy              =     -34.28662271 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.15E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.7 secs

     total energy              =     -34.28662271 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       49.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7766 -10.6406  -8.1991  -5.9274

     highest occupied level (ev):    -5.9274

!    total energy              =     -34.28662271 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.82s CPU      0.84s WALL (      11 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.82s CPU      0.84s WALL (      11 calls)
     calcolo_i    :      0.02s CPU      0.02s WALL (      11 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       50.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       50.2 secs

     total energy              =     -34.28601918 Ry
     estimated scf accuracy    <       0.00000691 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       50.3 secs

     total energy              =     -34.28602051 Ry
     estimated scf accuracy    <       0.00000467 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.84E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       50.5 secs

     total energy              =     -34.28602146 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       50.6 secs

     total energy              =     -34.28602146 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       50.7 secs

     total energy              =     -34.28602147 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.28E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       50.9 secs

     total energy              =     -34.28602147 Ry
     estimated scf accuracy    <          6.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.32E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       51.0 secs

     total energy              =     -34.28602147 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       51.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7706 -10.6324  -8.2001  -5.9263

     highest occupied level (ev):    -5.9263

!    total energy              =     -34.28602147 Ry
     estimated scf accuracy    <          2.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      0.41s CPU      0.46s WALL (      11 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.41s CPU      0.41s WALL (      11 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      7.27s CPU      7.32s WALL (      31 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      31 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      31 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      7.52s CPU      7.57s WALL (      32 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      32 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      32 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      7.77s CPU      7.82s WALL (      33 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      33 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      33 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      9.10s CPU      9.32s WALL (      11 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.680722152015E-03  0.371414236714E-02 -0.138520612201E-03
center of mass velocity of type   1:   0.397517774655E-03  0.548250935371E-02 -0.305725479380E-02
center of mass velocity of type   2:  -0.496897218318E-04 -0.685313669214E-03  0.382156849226E-03
 STEP          144  1.044958000000000E-002
     charge density from previous step

     total cpu time spent up to now is       52.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       52.6 secs

     total energy              =     -34.27567004 Ry
     estimated scf accuracy    <       0.00215378 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       52.7 secs

     total energy              =     -34.27603473 Ry
     estimated scf accuracy    <       0.00210000 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.62E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       52.8 secs

     total energy              =     -34.27644570 Ry
     estimated scf accuracy    <       0.00000884 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is       53.0 secs

     total energy              =     -34.27645476 Ry
     estimated scf accuracy    <       0.00003862 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       53.2 secs

     total energy              =     -34.27645777 Ry
     estimated scf accuracy    <       0.00000265 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       53.3 secs

     total energy              =     -34.27645858 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.95E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       53.5 secs

     total energy              =     -34.27645857 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       53.6 secs

     total energy              =     -34.27645857 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is       53.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6788 -10.5053  -8.2156  -5.9086

     highest occupied level (ev):    -5.9086

!    total energy              =     -34.27645857 Ry
     estimated scf accuracy    <          8.0E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is       53.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       54.0 secs

     total energy              =     -34.27586598 Ry
     estimated scf accuracy    <       0.00000570 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.2 secs

     total energy              =     -34.27586716 Ry
     estimated scf accuracy    <       0.00000301 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.3 secs

     total energy              =     -34.27586776 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       54.4 secs

     total energy              =     -34.27586776 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.6 secs

     total energy              =     -34.27586777 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.7 secs

     total energy              =     -34.27586777 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       54.9 secs

     total energy              =     -34.27586777 Ry
     estimated scf accuracy    <          6.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.69E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       55.0 secs

     total energy              =     -34.27586777 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       55.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6734 -10.4977  -8.2166  -5.9075

     highest occupied level (ev):    -5.9075

!    total energy              =     -34.27586777 Ry
     estimated scf accuracy    <          3.7E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000002     
     zero_current :      0.90s CPU      0.91s WALL (      12 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.90s CPU      0.91s WALL (      12 calls)
     calcolo_i    :      0.02s CPU      0.03s WALL (      12 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       55.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       55.5 secs

     total energy              =     -34.27527371 Ry
     estimated scf accuracy    <       0.00000571 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       55.6 secs

     total energy              =     -34.27527489 Ry
     estimated scf accuracy    <       0.00000303 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       55.8 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       55.9 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       56.0 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       56.2 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       56.3 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <          6.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       56.5 secs

     total energy              =     -34.27527550 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       56.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6679 -10.4900  -8.2176  -5.9065

     highest occupied level (ev):    -5.9065

!    total energy              =     -34.27527550 Ry
     estimated scf accuracy    <          4.9E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   3.99999999999999     
 check_charge   4.00000000000002     
     hartree_curr :      0.44s CPU      0.50s WALL (      12 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.45s CPU      0.45s WALL (      12 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      8.02s CPU      8.07s WALL (      34 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      34 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      34 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      8.27s CPU      8.32s WALL (      35 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      35 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      35 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      8.52s CPU      8.58s WALL (      36 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      36 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      36 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :      9.98s CPU     10.21s WALL (      12 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.654747090332E-03  0.350908079898E-02 -0.853206727152E-04
center of mass velocity of type   1:   0.405192462214E-03  0.536656215665E-02 -0.287975690062E-02
center of mass velocity of type   2:  -0.506490577768E-04 -0.670820269581E-03  0.359969612577E-03
 STEP          147  1.066728000000000E-002
     charge density from previous step

     total cpu time spent up to now is       57.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.10E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       58.0 secs

     total energy              =     -34.26530416 Ry
     estimated scf accuracy    <       0.00186335 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       58.1 secs

     total energy              =     -34.26560691 Ry
     estimated scf accuracy    <       0.00187802 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       58.3 secs

     total energy              =     -34.26597256 Ry
     estimated scf accuracy    <       0.00000825 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  6.0

     total cpu time spent up to now is       58.4 secs

     total energy              =     -34.26598128 Ry
     estimated scf accuracy    <       0.00003896 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       58.6 secs

     total energy              =     -34.26598433 Ry
     estimated scf accuracy    <       0.00000244 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       58.7 secs

     total energy              =     -34.26598497 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       58.9 secs

     total energy              =     -34.26598497 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       59.0 secs

     total energy              =     -34.26598497 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       59.2 secs

     total energy              =     -34.26598497 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       59.3 secs

     total energy              =     -34.26598497 Ry
     estimated scf accuracy    <          9.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       59.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5860 -10.3728  -8.2340  -5.8910

     highest occupied level (ev):    -5.8910

!    total energy              =     -34.26598497 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is       59.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       59.7 secs

     total energy              =     -34.26541731 Ry
     estimated scf accuracy    <       0.00000484 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       59.8 secs

     total energy              =     -34.26541830 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       60.0 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       60.1 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       60.3 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       60.4 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       60.5 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.64E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       60.7 secs

     total energy              =     -34.26541882 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       60.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5811 -10.3657  -8.2350  -5.8901

     highest occupied level (ev):    -5.8901

!    total energy              =     -34.26541882 Ry
     estimated scf accuracy    <          2.5E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      0.97s CPU      0.99s WALL (      13 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      0.97s CPU      0.99s WALL (      13 calls)
     calcolo_i    :      0.02s CPU      0.03s WALL (      13 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       61.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       61.1 secs

     total energy              =     -34.26485002 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       61.2 secs

     total energy              =     -34.26485100 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       61.3 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       61.5 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       61.6 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       61.7 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       61.9 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       62.0 secs

     total energy              =     -34.26485152 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       62.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5763 -10.3587  -8.2361  -5.8892

     highest occupied level (ev):    -5.8892

!    total energy              =     -34.26485152 Ry
     estimated scf accuracy    <          2.6E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      0.48s CPU      0.54s WALL (      13 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.49s CPU      0.49s WALL (      13 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      8.77s CPU      8.83s WALL (      37 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      37 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      37 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      9.02s CPU      9.08s WALL (      38 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      38 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      38 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :      9.27s CPU      9.33s WALL (      39 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      39 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      39 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     10.85s CPU     11.10s WALL (      13 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.627231237458E-03  0.333069609049E-02 -0.844664099508E-04
center of mass velocity of type   1:   0.398052121096E-03  0.518741576442E-02 -0.268474869501E-02
center of mass velocity of type   2:  -0.497565151370E-04 -0.648426970552E-03  0.335593586876E-03
 STEP          150  1.088498000000000E-002
     charge density from previous step

     total cpu time spent up to now is       63.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.14E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       63.6 secs

     total energy              =     -34.25549836 Ry
     estimated scf accuracy    <       0.00156011 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       63.7 secs

     total energy              =     -34.25574102 Ry
     estimated scf accuracy    <       0.00161639 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       63.8 secs

     total energy              =     -34.25605462 Ry
     estimated scf accuracy    <       0.00000748 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.35E-08,  avg # of iterations =  6.0

     total cpu time spent up to now is       64.0 secs

     total energy              =     -34.25606254 Ry
     estimated scf accuracy    <       0.00003732 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.35E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       64.1 secs

     total energy              =     -34.25606552 Ry
     estimated scf accuracy    <       0.00000213 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       64.2 secs

     total energy              =     -34.25606598 Ry
     estimated scf accuracy    <          9.3E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       64.4 secs

     total energy              =     -34.25606599 Ry
     estimated scf accuracy    <          9.8E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       64.5 secs

     total energy              =     -34.25606599 Ry
     estimated scf accuracy    <          9.4E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       64.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5044 -10.2517  -8.2533  -5.8760

     highest occupied level (ev):    -5.8760

!    total energy              =     -34.25606599 Ry
     estimated scf accuracy    <          8.0E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is       64.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       64.9 secs

     total energy              =     -34.25553598 Ry
     estimated scf accuracy    <       0.00000396 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       65.0 secs

     total energy              =     -34.25553676 Ry
     estimated scf accuracy    <       0.00000211 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       65.2 secs

     total energy              =     -34.25553719 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       65.3 secs

     total energy              =     -34.25553719 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       65.5 secs

     total energy              =     -34.25553720 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       65.6 secs

     total energy              =     -34.25553720 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       65.8 secs

     total energy              =     -34.25553720 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.81E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       65.9 secs

     total energy              =     -34.25553720 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       66.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5002 -10.2454  -8.2544  -5.8753

     highest occupied level (ev):    -5.8753

!    total energy              =     -34.25553720 Ry
     estimated scf accuracy    <          2.7E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      1.05s CPU      1.06s WALL (      14 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.05s CPU      1.06s WALL (      14 calls)
     calcolo_i    :      0.03s CPU      0.03s WALL (      14 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       66.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       66.4 secs

     total energy              =     -34.25500629 Ry
     estimated scf accuracy    <       0.00000396 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       66.5 secs

     total energy              =     -34.25500707 Ry
     estimated scf accuracy    <       0.00000211 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       66.7 secs

     total energy              =     -34.25500750 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       66.8 secs

     total energy              =     -34.25500750 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       67.0 secs

     total energy              =     -34.25500751 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       67.1 secs

     total energy              =     -34.25500751 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       67.2 secs

     total energy              =     -34.25500751 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       67.4 secs

     total energy              =     -34.25500751 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       67.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4961 -10.2390  -8.2555  -5.8745

     highest occupied level (ev):    -5.8745

!    total energy              =     -34.25500751 Ry
     estimated scf accuracy    <          2.7E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000002     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      0.53s CPU      0.58s WALL (      14 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.53s CPU      0.53s WALL (      14 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :      9.54s CPU      9.60s WALL (      40 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      40 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      40 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :      9.81s CPU      9.88s WALL (      41 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      41 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      41 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     10.09s CPU     10.15s WALL (      42 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      42 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      42 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     11.80s CPU     12.07s WALL (      14 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.599177485519E-03  0.321333769696E-02 -0.135879271446E-03
center of mass velocity of type   1:   0.379906305341E-03  0.496695787010E-02 -0.246572470211E-02
center of mass velocity of type   2:  -0.474882881677E-04 -0.620869733763E-03  0.308215587764E-03
 STEP          153  1.110268000000000E-002
     charge density from previous step

     total cpu time spent up to now is       68.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.40E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       69.0 secs

     total energy              =     -34.24644516 Ry
     estimated scf accuracy    <       0.00126724 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       69.2 secs

     total energy              =     -34.24663339 Ry
     estimated scf accuracy    <       0.00134106 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       69.3 secs

     total energy              =     -34.24689321 Ry
     estimated scf accuracy    <       0.00000658 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-08,  avg # of iterations =  6.0

     total cpu time spent up to now is       69.5 secs

     total energy              =     -34.24689997 Ry
     estimated scf accuracy    <       0.00003408 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       69.6 secs

     total energy              =     -34.24690266 Ry
     estimated scf accuracy    <       0.00000196 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       69.8 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       69.9 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       70.1 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       70.2 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       70.4 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       70.6 secs

     total energy              =     -34.24690310 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       70.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4341 -10.1424  -8.2737  -5.8634

     highest occupied level (ev):    -5.8634

!    total energy              =     -34.24690310 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is       70.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       71.0 secs

     total energy              =     -34.24642060 Ry
     estimated scf accuracy    <       0.00000316 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.1 secs

     total energy              =     -34.24642121 Ry
     estimated scf accuracy    <       0.00000168 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.2 secs

     total energy              =     -34.24642155 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.41E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.4 secs

     total energy              =     -34.24642155 Ry
     estimated scf accuracy    <          9.3E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.5 secs

     total energy              =     -34.24642156 Ry
     estimated scf accuracy    <          4.1E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.7 secs

     total energy              =     -34.24642156 Ry
     estimated scf accuracy    <          3.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.94E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       71.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4305 -10.1367  -8.2749  -5.8628

     highest occupied level (ev):    -5.8628

!    total energy              =     -34.24642156 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999998     
     zero_current :      1.12s CPU      1.14s WALL (      15 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.13s CPU      1.14s WALL (      15 calls)
     calcolo_i    :      0.03s CPU      0.03s WALL (      15 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       72.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       72.2 secs

     total energy              =     -34.24593836 Ry
     estimated scf accuracy    <       0.00000314 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       72.3 secs

     total energy              =     -34.24593896 Ry
     estimated scf accuracy    <       0.00000166 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       72.4 secs

     total energy              =     -34.24593930 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       72.6 secs

     total energy              =     -34.24593930 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       72.7 secs

     total energy              =     -34.24593930 Ry
     estimated scf accuracy    <          4.2E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       72.8 secs

     total energy              =     -34.24593931 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.05E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       73.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4269 -10.1309  -8.2760  -5.8622

     highest occupied level (ev):    -5.8622

!    total energy              =     -34.24593931 Ry
     estimated scf accuracy    <          3.6E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   3.99999999999998     
     hartree_curr :      0.56s CPU      0.62s WALL (      15 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.56s CPU      0.57s WALL (      15 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     10.35s CPU     10.42s WALL (      43 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      43 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      43 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     10.62s CPU     10.69s WALL (      44 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      44 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      44 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     10.89s CPU     10.96s WALL (      45 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      45 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      45 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     12.73s CPU     13.01s WALL (      15 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.576879806619E-03  0.313017140960E-02 -0.217814403170E-03
center of mass velocity of type   1:   0.349802601473E-03  0.470898105516E-02 -0.223120288649E-02
center of mass velocity of type   2:  -0.437253251841E-04 -0.588622631895E-03  0.278900360811E-03
 STEP          156  1.132038000000000E-002
     charge density from previous step

     total cpu time spent up to now is       74.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.80E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       74.4 secs

     total energy              =     -34.23830826 Ry
     estimated scf accuracy    <       0.00099322 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       74.6 secs

     total energy              =     -34.23844861 Ry
     estimated scf accuracy    <       0.00106465 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       74.7 secs

     total energy              =     -34.23865525 Ry
     estimated scf accuracy    <       0.00000560 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  6.0

     total cpu time spent up to now is       74.9 secs

     total energy              =     -34.23866056 Ry
     estimated scf accuracy    <       0.00002943 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       75.0 secs

     total energy              =     -34.23866296 Ry
     estimated scf accuracy    <       0.00000161 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       75.2 secs

     total energy              =     -34.23866332 Ry
     estimated scf accuracy    <          9.8E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       75.3 secs

     total energy              =     -34.23866333 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       75.4 secs

     total energy              =     -34.23866333 Ry
     estimated scf accuracy    <          9.0E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       75.6 secs

     total energy              =     -34.23866333 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       75.7 secs

     total energy              =     -34.23866333 Ry
     estimated scf accuracy    <          5.6E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       75.9 secs

     total energy              =     -34.23866333 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3747 -10.0447  -8.2952  -5.8532

     highest occupied level (ev):    -5.8532

!    total energy              =     -34.23866333 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is       76.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.2 secs

     total energy              =     -34.23823697 Ry
     estimated scf accuracy    <       0.00000225 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.4 secs

     total energy              =     -34.23823741 Ry
     estimated scf accuracy    <       0.00000099 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.5 secs

     total energy              =     -34.23823763 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.6 secs

     total energy              =     -34.23823763 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.31E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       76.8 secs

     total energy              =     -34.23823763 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.9 secs

     total energy              =     -34.23823763 Ry
     estimated scf accuracy    <          5.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.86E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       77.1 secs

     total energy              =     -34.23823763 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.77E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3717 -10.0396  -8.2964  -5.8527

     highest occupied level (ev):    -5.8527

!    total energy              =     -34.23823763 Ry
     estimated scf accuracy    <          3.0E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      1.20s CPU      1.22s WALL (      16 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.20s CPU      1.22s WALL (      16 calls)
     calcolo_i    :      0.03s CPU      0.03s WALL (      16 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       77.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.5 secs

     total energy              =     -34.23781072 Ry
     estimated scf accuracy    <       0.00000223 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.6 secs

     total energy              =     -34.23781116 Ry
     estimated scf accuracy    <       0.00000098 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.8 secs

     total energy              =     -34.23781137 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.9 secs

     total energy              =     -34.23781138 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.19E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       78.0 secs

     total energy              =     -34.23781138 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       78.2 secs

     total energy              =     -34.23781138 Ry
     estimated scf accuracy    <          5.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.87E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       78.3 secs

     total energy              =     -34.23781138 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.80E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       78.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3687 -10.0345  -8.2977  -5.8522

     highest occupied level (ev):    -5.8522

!    total energy              =     -34.23781138 Ry
     estimated scf accuracy    <          3.1E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   4.00000000000001     
     hartree_curr :      0.60s CPU      0.66s WALL (      16 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.60s CPU      0.60s WALL (      16 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     11.11s CPU     11.18s WALL (      46 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      46 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      46 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     11.33s CPU     11.40s WALL (      47 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      47 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      47 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     11.55s CPU     11.62s WALL (      48 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      48 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      48 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     13.51s CPU     13.82s WALL (      16 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.558065084620E-03  0.309124503239E-02 -0.338558574569E-03
center of mass velocity of type   1:   0.309196188632E-03  0.441587218595E-02 -0.198356097387E-02
center of mass velocity of type   2:  -0.386495235791E-04 -0.551984023244E-03  0.247945121734E-03
 STEP          159  1.153808000000000E-002
     charge density from previous step

     total cpu time spent up to now is       79.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.39E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       79.7 secs

     total energy              =     -34.23122547 Ry
     estimated scf accuracy    <       0.00074546 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       79.9 secs

     total energy              =     -34.23132493 Ry
     estimated scf accuracy    <       0.00080015 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       80.0 secs

     total energy              =     -34.23148130 Ry
     estimated scf accuracy    <       0.00000460 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       80.1 secs

     total energy              =     -34.23148497 Ry
     estimated scf accuracy    <       0.00002384 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       80.3 secs

     total energy              =     -34.23148710 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       80.4 secs

     total energy              =     -34.23148736 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       80.6 secs

     total energy              =     -34.23148737 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       80.7 secs

     total energy              =     -34.23148737 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       80.8 secs

     total energy              =     -34.23148737 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.0 secs

     total energy              =     -34.23148737 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3260  -9.9585  -8.3180  -5.8452

     highest occupied level (ev):    -5.8452

!    total energy              =     -34.23148737 Ry
     estimated scf accuracy    <          1.5E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is       81.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.4 secs

     total energy              =     -34.23112381 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.5 secs

     total energy              =     -34.23112412 Ry
     estimated scf accuracy    <       0.00000069 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.61E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.6 secs

     total energy              =     -34.23112427 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.7 secs

     total energy              =     -34.23112427 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       81.9 secs

     total energy              =     -34.23112428 Ry
     estimated scf accuracy    <          7.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.76E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       82.0 secs

     total energy              =     -34.23112428 Ry
     estimated scf accuracy    <          6.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.85E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       82.2 secs

     total energy              =     -34.23112427 Ry
     estimated scf accuracy    <          5.9E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.33E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       82.3 secs

     total energy              =     -34.23112427 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       82.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3236  -9.9540  -8.3194  -5.8448

     highest occupied level (ev):    -5.8448

!    total energy              =     -34.23112427 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      1.27s CPU      1.29s WALL (      17 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.28s CPU      1.29s WALL (      17 calls)
     calcolo_i    :      0.03s CPU      0.04s WALL (      17 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       82.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       82.7 secs

     total energy              =     -34.23076027 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       82.9 secs

     total energy              =     -34.23076058 Ry
     estimated scf accuracy    <       0.00000070 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.72E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       83.0 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       83.1 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.18E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       83.3 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          7.7E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.60E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       83.4 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          6.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.86E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       83.5 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          5.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       83.7 secs

     total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       83.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3212  -9.9496  -8.3207  -5.8444

     highest occupied level (ev):    -5.8444

!    total energy              =     -34.23076074 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
 check_charge   4.00000000000001     
     hartree_curr :      0.63s CPU      0.70s WALL (      17 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.64s CPU      0.64s WALL (      17 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     11.77s CPU     11.84s WALL (      49 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      49 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      49 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     11.99s CPU     12.06s WALL (      50 calls)
     kohn-first   :      0.00s CPU      0.00s WALL (      50 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      50 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     12.20s CPU     12.28s WALL (      51 calls)
     kohn-first   :      0.01s CPU      0.00s WALL (      51 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      51 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     14.29s CPU     14.61s WALL (      17 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.535759800899E-03  0.312664184265E-02 -0.498022275195E-03
center of mass velocity of type   1:   0.261631092022E-03  0.410151398505E-02 -0.172113834014E-02
center of mass velocity of type   2:  -0.327038865028E-04 -0.512689248131E-03  0.215142292518E-03
 STEP          162  1.175578000000000E-002
     charge density from previous step

     total cpu time spent up to now is       84.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.18E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       85.1 secs

     total energy              =     -34.22530188 Ry
     estimated scf accuracy    <       0.00053137 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       85.2 secs

     total energy              =     -34.22536775 Ry
     estimated scf accuracy    <       0.00056128 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       85.4 secs

     total energy              =     -34.22547911 Ry
     estimated scf accuracy    <       0.00000371 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       85.5 secs

     total energy              =     -34.22548123 Ry
     estimated scf accuracy    <       0.00001774 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       85.6 secs

     total energy              =     -34.22548303 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       85.8 secs

     total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       85.9 secs

     total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.0 secs

     total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          6.9E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       86.2 secs

     total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is       86.3 secs

     total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2876  -9.8835  -8.3425  -5.8394

     highest occupied level (ev):    -5.8394

!    total energy              =     -34.22548318 Ry
     estimated scf accuracy    <          6.2E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is       86.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.7 secs

     total energy              =     -34.22518773 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.8 secs

     total energy              =     -34.22518793 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.9 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       87.0 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       87.2 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       87.3 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.80E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       87.5 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.80E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       87.6 secs

     total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       87.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2858  -9.8797  -8.3439  -5.8391

     highest occupied level (ev):    -5.8391

!    total energy              =     -34.22518803 Ry
     estimated scf accuracy    <          3.4E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      1.35s CPU      1.37s WALL (      18 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.35s CPU      1.37s WALL (      18 calls)
     calcolo_i    :      0.03s CPU      0.04s WALL (      18 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       87.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.0 secs

     total energy              =     -34.22489221 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.1 secs

     total energy              =     -34.22489241 Ry
     estimated scf accuracy    <       0.00000045 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.3 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.4 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       88.5 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.7 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.79E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       88.8 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.79E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       88.9 secs

     total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       89.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2840  -9.8759  -8.3453  -5.8389

     highest occupied level (ev):    -5.8389

!    total energy              =     -34.22489251 Ry
     estimated scf accuracy    <          3.2E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      0.66s CPU      0.74s WALL (      18 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.68s CPU      0.68s WALL (      18 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     12.45s CPU     12.53s WALL (      52 calls)
     kohn-first   :      0.01s CPU      0.00s WALL (      52 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      52 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     12.69s CPU     12.77s WALL (      53 calls)
     kohn-first   :      0.01s CPU      0.00s WALL (      53 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      53 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     12.93s CPU     13.02s WALL (      54 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      54 calls)
     kohn-second  :      0.00s CPU      0.00s WALL (      54 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     15.14s CPU     15.48s WALL (      18 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.518286196926E-03  0.317266446514E-02 -0.660919522841E-03
center of mass velocity of type   1:   0.207521459086E-03  0.376341112660E-02 -0.145155177175E-02
center of mass velocity of type   2:  -0.259401823857E-04 -0.470426390825E-03  0.181443971469E-03
 STEP          165  1.197348000000000E-002
     charge density from previous step

     total cpu time spent up to now is       90.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.19E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       90.4 secs

     total energy              =     -34.22062536 Ry
     estimated scf accuracy    <       0.00035290 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.41E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       90.5 secs

     total energy              =     -34.22066447 Ry
     estimated scf accuracy    <       0.00035508 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.41E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       90.7 secs

     total energy              =     -34.22073717 Ry
     estimated scf accuracy    <       0.00000306 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       90.8 secs

     total energy              =     -34.22073791 Ry
     estimated scf accuracy    <       0.00001173 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       91.0 secs

     total energy              =     -34.22073935 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       91.1 secs

     total energy              =     -34.22073941 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       91.2 secs

     total energy              =     -34.22073941 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       91.4 secs

     total energy              =     -34.22073941 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       91.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2595  -9.8196  -8.3687  -5.8357

     highest occupied level (ev):    -5.8357

!    total energy              =     -34.22073941 Ry
     estimated scf accuracy    <          5.9E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is       91.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       91.8 secs

     total energy              =     -34.22051627 Ry
     estimated scf accuracy    <       0.00000082 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       91.9 secs

     total energy              =     -34.22051637 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       92.1 secs

     total energy              =     -34.22051649 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       92.2 secs

     total energy              =     -34.22051649 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.87E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       92.3 secs

     total energy              =     -34.22051649 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       92.5 secs

     total energy              =     -34.22051649 Ry
     estimated scf accuracy    <          6.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       92.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2583  -9.8164  -8.3702  -5.8355

     highest occupied level (ev):    -5.8355

!    total energy              =     -34.22051649 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      1.42s CPU      1.44s WALL (      19 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.42s CPU      1.44s WALL (      19 calls)
     calcolo_i    :      0.04s CPU      0.04s WALL (      19 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       92.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.08E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       92.9 secs

     total energy              =     -34.22029303 Ry
     estimated scf accuracy    <       0.00000083 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       93.1 secs

     total energy              =     -34.22029313 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.24E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       93.2 secs

     total energy              =     -34.22029324 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       93.4 secs

     total energy              =     -34.22029324 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.98E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       93.5 secs

     total energy              =     -34.22029325 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.15E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       93.6 secs

     total energy              =     -34.22029325 Ry
     estimated scf accuracy    <          6.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.15E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       93.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2571  -9.8132  -8.3717  -5.8354

     highest occupied level (ev):    -5.8354

!    total energy              =     -34.22029325 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      0.70s CPU      0.78s WALL (      19 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.71s CPU      0.72s WALL (      19 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     13.18s CPU     13.26s WALL (      55 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      55 calls)
     kohn-second  :      0.01s CPU      0.00s WALL (      55 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     13.42s CPU     13.50s WALL (      56 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      56 calls)
     kohn-second  :      0.01s CPU      0.00s WALL (      56 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     13.66s CPU     13.75s WALL (      57 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      57 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      57 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     15.98s CPU     16.35s WALL (      19 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.497715008618E-03  0.325832772408E-02 -0.846860610415E-03
center of mass velocity of type   1:   0.144602589336E-03  0.339638249927E-02 -0.118054484924E-02
center of mass velocity of type   2:  -0.180753236670E-04 -0.424547812409E-03  0.147568106155E-03
 STEP          168  1.219118000000000E-002
     charge density from previous step

     total cpu time spent up to now is       94.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.44E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       95.1 secs

     total energy              =     -34.21725531 Ry
     estimated scf accuracy    <       0.00021483 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       95.2 secs

     total energy              =     -34.21727454 Ry
     estimated scf accuracy    <       0.00019233 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       95.4 secs

     total energy              =     -34.21731658 Ry
     estimated scf accuracy    <       0.00000294 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is       95.5 secs

     total energy              =     -34.21731636 Ry
     estimated scf accuracy    <       0.00000648 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       95.7 secs

     total energy              =     -34.21731734 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       95.8 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       95.9 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       96.1 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       96.2 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       96.4 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is       96.5 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       96.6 secs

     total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          2.9E-11 Ry

     iteration # 13     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       96.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2415  -9.7666  -8.3968  -5.8341

     highest occupied level (ev):    -5.8341

!    total energy              =     -34.21731740 Ry
     estimated scf accuracy    <          4.2E-12 Ry

     convergence has been achieved in  13 iterations
     charge density from previous step

     total cpu time spent up to now is       96.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       97.0 secs

     total energy              =     -34.21716875 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       97.2 secs

     total energy              =     -34.21716880 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       97.3 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       97.4 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       97.6 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.29E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       97.7 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.75E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       97.8 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       98.0 secs

     total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       98.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2408  -9.7640  -8.3985  -5.8340

     highest occupied level (ev):    -5.8340

!    total energy              =     -34.21716885 Ry
     estimated scf accuracy    <          2.0E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      1.50s CPU      1.52s WALL (      20 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.50s CPU      1.52s WALL (      20 calls)
     calcolo_i    :      0.04s CPU      0.04s WALL (      20 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is       98.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.39E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       98.5 secs

     total energy              =     -34.21701991 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       98.6 secs

     total energy              =     -34.21701996 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       98.7 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       98.9 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       99.0 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       99.1 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       99.3 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       99.4 secs

     total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       99.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2401  -9.7614  -8.4001  -5.8340

     highest occupied level (ev):    -5.8340

!    total energy              =     -34.21702001 Ry
     estimated scf accuracy    <          1.9E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      0.74s CPU      0.82s WALL (      20 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.75s CPU      0.75s WALL (      20 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     13.90s CPU     13.99s WALL (      58 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      58 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      58 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     14.14s CPU     14.23s WALL (      59 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      59 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      59 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     14.37s CPU     14.46s WALL (      60 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      60 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      60 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     16.81s CPU     17.20s WALL (      20 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.478463357736E-03  0.335235083519E-02 -0.102376355735E-02
center of mass velocity of type   1:   0.777287664117E-04  0.301272090873E-02 -0.906356199489E-03
center of mass velocity of type   2:  -0.971609580146E-05 -0.376590113591E-03  0.113294524936E-03
 STEP          171  1.240888000000000E-002
     charge density from previous step

     total cpu time spent up to now is      100.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.25E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      100.9 secs

     total energy              =     -34.21522062 Ry
     estimated scf accuracy    <       0.00010756 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      101.0 secs

     total energy              =     -34.21523092 Ry
     estimated scf accuracy    <       0.00003496 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      101.1 secs

     total energy              =     -34.21523940 Ry
     estimated scf accuracy    <       0.00000556 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      101.3 secs

     total energy              =     -34.21523988 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      101.4 secs

     total energy              =     -34.21524003 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      101.5 secs

     total energy              =     -34.21524002 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      101.7 secs

     total energy              =     -34.21524004 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      101.8 secs

     total energy              =     -34.21524004 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      101.9 secs

     total energy              =     -34.21524004 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      102.1 secs

     total energy              =     -34.21524004 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      102.3 secs

     total energy              =     -34.21524004 Ry
     estimated scf accuracy    <          6.0E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      102.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2333  -9.7241  -8.4272  -5.8345

     highest occupied level (ev):    -5.8345

!    total energy              =     -34.21524004 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      102.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.16E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      102.6 secs

     total energy              =     -34.21516644 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      102.8 secs

     total energy              =     -34.21516646 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.12E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      102.9 secs

     total energy              =     -34.21516647 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      103.0 secs

     total energy              =     -34.21516647 Ry
     estimated scf accuracy    <          6.5E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.08E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      103.2 secs

     total energy              =     -34.21516647 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.08E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      103.3 secs

     total energy              =     -34.21516647 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      103.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2331  -9.7221  -8.4289  -5.8345

     highest occupied level (ev):    -5.8345

!    total energy              =     -34.21516647 Ry
     estimated scf accuracy    <          5.2E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      1.57s CPU      1.59s WALL (      21 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.57s CPU      1.60s WALL (      21 calls)
     calcolo_i    :      0.04s CPU      0.04s WALL (      21 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      103.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      103.8 secs

     total energy              =     -34.21509260 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      103.9 secs

     total energy              =     -34.21509262 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.1 secs

     total energy              =     -34.21509263 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.2 secs

     total energy              =     -34.21509263 Ry
     estimated scf accuracy    <          6.4E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.96E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      104.3 secs

     total energy              =     -34.21509263 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.96E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.5 secs

     total energy              =     -34.21509263 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2330  -9.7200  -8.4307  -5.8346

     highest occupied level (ev):    -5.8346

!    total energy              =     -34.21509263 Ry
     estimated scf accuracy    <          5.2E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   3.99999999999998     
 check_charge   4.00000000000001     
     hartree_curr :      0.77s CPU      0.86s WALL (      21 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.79s CPU      0.79s WALL (      21 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     14.59s CPU     14.69s WALL (      61 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      61 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      61 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     14.82s CPU     14.91s WALL (      62 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      62 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      62 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     15.04s CPU     15.14s WALL (      63 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      63 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      63 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     17.60s CPU     18.01s WALL (      21 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.454944761867E-03  0.346783210506E-02 -0.120089400084E-02
center of mass velocity of type   1:   0.122788490624E-04  0.262087691200E-02 -0.628704092969E-03
center of mass velocity of type   2:  -0.153485613279E-05 -0.327609614000E-03  0.785880116211E-04
 STEP          174  1.262658000000000E-002
     charge density from previous step

     total cpu time spent up to now is      105.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.51E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      105.9 secs

     total energy              =     -34.21451100 Ry
     estimated scf accuracy    <       0.00006500 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.13E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      106.0 secs

     total energy              =     -34.21451451 Ry
     estimated scf accuracy    <       0.00000799 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.99E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      106.1 secs

     total energy              =     -34.21451580 Ry
     estimated scf accuracy    <       0.00000430 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      106.3 secs

     total energy              =     -34.21451657 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is      106.4 secs

     total energy              =     -34.21451659 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      106.6 secs

     total energy              =     -34.21451660 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      106.7 secs

     total energy              =     -34.21451660 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      106.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2348  -9.6918  -8.4598  -5.8369

     highest occupied level (ev):    -5.8369

!    total energy              =     -34.21451660 Ry
     estimated scf accuracy    <          4.8E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step

     total cpu time spent up to now is      106.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.37E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      107.1 secs

     total energy              =     -34.21451852 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      107.2 secs

     total energy              =     -34.21451853 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      107.3 secs

     total energy              =     -34.21451853 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      107.5 secs

     total energy              =     -34.21451853 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      107.6 secs

     total energy              =     -34.21451853 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      107.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2352  -9.6903  -8.4617  -5.8370

     highest occupied level (ev):    -5.8370

!    total energy              =     -34.21451853 Ry
     estimated scf accuracy    <          2.6E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      1.64s CPU      1.67s WALL (      22 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.64s CPU      1.67s WALL (      22 calls)
     calcolo_i    :      0.04s CPU      0.05s WALL (      22 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      107.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.37E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      108.1 secs

     total energy              =     -34.21452017 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      108.2 secs

     total energy              =     -34.21452018 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      108.3 secs

     total energy              =     -34.21452018 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.59E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      108.5 secs

     total energy              =     -34.21452018 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.59E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      108.6 secs

     total energy              =     -34.21452018 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.49E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      108.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2356  -9.6889  -8.4636  -5.8372

     highest occupied level (ev):    -5.8372

!    total energy              =     -34.21452018 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      0.81s CPU      0.90s WALL (      22 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.83s CPU      0.83s WALL (      22 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     15.27s CPU     15.37s WALL (      64 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      64 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      64 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     15.50s CPU     15.60s WALL (      65 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      65 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      65 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     15.72s CPU     15.83s WALL (      66 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      66 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      66 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     18.41s CPU     18.83s WALL (      22 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.427759508183E-03  0.359728684673E-02 -0.136677937230E-02
center of mass velocity of type   1:  -0.549573176483E-04  0.221867374879E-02 -0.349198578751E-03
center of mass velocity of type   2:   0.686966470604E-05 -0.277334218599E-03  0.436498223438E-04
 STEP          177  1.284428000000000E-002
     charge density from previous step

     total cpu time spent up to now is      109.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.05E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      110.1 secs

     total energy              =     -34.21514893 Ry
     estimated scf accuracy    <       0.00005809 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.26E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      110.2 secs

     total energy              =     -34.21515151 Ry
     estimated scf accuracy    <       0.00000412 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      110.3 secs

     total energy              =     -34.21515186 Ry
     estimated scf accuracy    <       0.00000070 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.76E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      110.4 secs

     total energy              =     -34.21515205 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      110.6 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.14E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      110.7 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.48E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      110.8 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      111.0 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          8.9E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      111.1 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          1.7E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      111.3 secs

     total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      111.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2462  -9.6695  -8.4949  -5.8413

     highest occupied level (ev):    -5.8413

!    total energy              =     -34.21515206 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      111.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.76E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      111.7 secs

     total energy              =     -34.21522914 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      111.8 secs

     total energy              =     -34.21522915 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      111.9 secs

     total energy              =     -34.21522916 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      112.0 secs

     total energy              =     -34.21522916 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      112.2 secs

     total energy              =     -34.21522916 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      112.3 secs

     total energy              =     -34.21522916 Ry
     estimated scf accuracy    <          2.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      112.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2471  -9.6686  -8.4970  -5.8416

     highest occupied level (ev):    -5.8416

!    total energy              =     -34.21522916 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      1.72s CPU      1.74s WALL (      23 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.72s CPU      1.75s WALL (      23 calls)
     calcolo_i    :      0.04s CPU      0.05s WALL (      23 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      112.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.76E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      112.8 secs

     total energy              =     -34.21530593 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      112.9 secs

     total energy              =     -34.21530595 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      113.1 secs

     total energy              =     -34.21530595 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      113.2 secs

     total energy              =     -34.21530596 Ry
     estimated scf accuracy    <          8.5E-11 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      113.4 secs

     total energy              =     -34.21530596 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      113.5 secs

     total energy              =     -34.21530596 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      113.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2480  -9.6677  -8.4990  -5.8419

     highest occupied level (ev):    -5.8419

!    total energy              =     -34.21530596 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      0.85s CPU      0.94s WALL (      23 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.86s CPU      0.87s WALL (      23 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     15.97s CPU     16.07s WALL (      67 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      67 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      67 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     16.21s CPU     16.31s WALL (      68 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      68 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      68 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     16.45s CPU     16.55s WALL (      69 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      69 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      69 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     19.26s CPU     19.69s WALL (      23 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.412103018547E-03  0.372229810053E-02 -0.151751273468E-02
center of mass velocity of type   1:  -0.125469119605E-03  0.180931443949E-02 -0.691135255114E-04
center of mass velocity of type   2:   0.156836399506E-04 -0.226164304937E-03  0.863919068892E-05
 STEP          180  1.306198000000000E-002
     charge density from previous step

     total cpu time spent up to now is      114.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.76E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      115.0 secs

     total energy              =     -34.21711550 Ry
     estimated scf accuracy    <       0.00008631 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      115.1 secs

     total energy              =     -34.21712153 Ry
     estimated scf accuracy    <       0.00001998 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      115.2 secs

     total energy              =     -34.21712633 Ry
     estimated scf accuracy    <       0.00000548 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      115.4 secs

     total energy              =     -34.21712691 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      115.5 secs

     total energy              =     -34.21712703 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      115.6 secs

     total energy              =     -34.21712706 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      115.8 secs

     total energy              =     -34.21712707 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      115.9 secs

     total energy              =     -34.21712707 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      116.1 secs

     total energy              =     -34.21712707 Ry
     estimated scf accuracy    <          3.8E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      116.2 secs

     total energy              =     -34.21712707 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      116.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2675  -9.6570  -8.5327  -5.8477

     highest occupied level (ev):    -5.8477

!    total energy              =     -34.21712707 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      116.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.51E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      116.6 secs

     total energy              =     -34.21727730 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.00E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      116.7 secs

     total energy              =     -34.21727734 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      116.9 secs

     total energy              =     -34.21727737 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      117.0 secs

     total energy              =     -34.21727737 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      117.1 secs

     total energy              =     -34.21727738 Ry
     estimated scf accuracy    <          9.2E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      117.3 secs

     total energy              =     -34.21727738 Ry
     estimated scf accuracy    <          8.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      117.4 secs

     total energy              =     -34.21727738 Ry
     estimated scf accuracy    <          5.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.06E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      117.5 secs

     total energy              =     -34.21727738 Ry
     estimated scf accuracy    <          2.3E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      117.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2690  -9.6566  -8.5349  -5.8481

     highest occupied level (ev):    -5.8481

!    total energy              =     -34.21727738 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      1.79s CPU      1.82s WALL (      24 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.80s CPU      1.82s WALL (      24 calls)
     calcolo_i    :      0.05s CPU      0.05s WALL (      24 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      117.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.45E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      118.0 secs

     total energy              =     -34.21742728 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.92E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      118.1 secs

     total energy              =     -34.21742731 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      118.3 secs

     total energy              =     -34.21742734 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      118.4 secs

     total energy              =     -34.21742734 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      118.5 secs

     total energy              =     -34.21742735 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      118.7 secs

     total energy              =     -34.21742735 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      118.8 secs

     total energy              =     -34.21742735 Ry
     estimated scf accuracy    <          5.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.34E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      119.0 secs

     total energy              =     -34.21742735 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      119.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2705  -9.6562  -8.5371  -5.8485

     highest occupied level (ev):    -5.8485

!    total energy              =     -34.21742735 Ry
     estimated scf accuracy    <          2.5E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      0.88s CPU      0.98s WALL (      24 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.90s CPU      0.90s WALL (      24 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     16.66s CPU     16.77s WALL (      70 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      70 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      70 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     16.87s CPU     16.98s WALL (      71 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      71 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      71 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     17.10s CPU     17.22s WALL (      72 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      72 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      72 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     20.03s CPU     20.49s WALL (      24 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.395654105754E-03  0.386688585969E-02 -0.166191228104E-02
center of mass velocity of type   1:  -0.196747009666E-03  0.139861348629E-02  0.208587730982E-03
center of mass velocity of type   2:   0.245933762083E-04 -0.174826685787E-03 -0.260734663728E-04
 STEP          183  1.327967000000000E-002
     charge density from previous step

     total cpu time spent up to now is      120.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.15E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      120.4 secs

     total energy              =     -34.22036488 Ry
     estimated scf accuracy    <       0.00014991 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.87E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      120.5 secs

     total energy              =     -34.22038258 Ry
     estimated scf accuracy    <       0.00005907 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.38E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      120.6 secs

     total energy              =     -34.22039633 Ry
     estimated scf accuracy    <       0.00000463 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      120.7 secs

     total energy              =     -34.22039657 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.37E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      120.9 secs

     total energy              =     -34.22039669 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      121.0 secs

     total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is      121.2 secs

     total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          6.9E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      121.3 secs

     total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.54E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      121.5 secs

     total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          2.7E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      121.6 secs

     total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          9.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      121.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.2990  -9.6541  -8.5732  -5.8562

     highest occupied level (ev):    -5.8562

!    total energy              =     -34.22039671 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      121.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.64E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      122.0 secs

     total energy              =     -34.22061706 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      122.1 secs

     total energy              =     -34.22061715 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      122.3 secs

     total energy              =     -34.22061722 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      122.4 secs

     total energy              =     -34.22061722 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      122.5 secs

     total energy              =     -34.22061722 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      122.7 secs

     total energy              =     -34.22061722 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      122.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3011  -9.6542  -8.5755  -5.8568

     highest occupied level (ev):    -5.8568

!    total energy              =     -34.22061722 Ry
     estimated scf accuracy    <          3.0E-12 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      1.87s CPU      1.90s WALL (      25 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.87s CPU      1.90s WALL (      25 calls)
     calcolo_i    :      0.05s CPU      0.05s WALL (      25 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      123.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.57E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      123.1 secs

     total energy              =     -34.22083717 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      123.3 secs

     total energy              =     -34.22083726 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      123.4 secs

     total energy              =     -34.22083733 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      123.5 secs

     total energy              =     -34.22083733 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      123.7 secs

     total energy              =     -34.22083733 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      123.8 secs

     total energy              =     -34.22083733 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      123.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3031  -9.6543  -8.5779  -5.8573

     highest occupied level (ev):    -5.8573

!    total energy              =     -34.22083733 Ry
     estimated scf accuracy    <          5.4E-12 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   4.00000000000001     
     hartree_curr :      0.92s CPU      1.02s WALL (      25 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.94s CPU      0.94s WALL (      25 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     17.34s CPU     17.46s WALL (      73 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      73 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      73 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     17.58s CPU     17.70s WALL (      74 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      74 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      74 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     17.82s CPU     17.94s WALL (      75 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      75 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      75 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     20.87s CPU     21.36s WALL (      25 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.388062770454E-03  0.398550543416E-02 -0.177500209026E-02
center of mass velocity of type   1:  -0.268614824802E-03  0.988059004684E-03  0.481392946279E-03
center of mass velocity of type   2:   0.335768531003E-04 -0.123507375586E-03 -0.601741182849E-04
 STEP          186  1.349737000000000E-002
     charge density from previous step

     total cpu time spent up to now is      125.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.74E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.3 secs

     total energy              =     -34.22483649 Ry
     estimated scf accuracy    <       0.00024705 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.4 secs

     total energy              =     -34.22487254 Ry
     estimated scf accuracy    <       0.00012238 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.5 secs

     total energy              =     -34.22489897 Ry
     estimated scf accuracy    <       0.00000444 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.56E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.7 secs

     total energy              =     -34.22489905 Ry
     estimated scf accuracy    <       0.00000085 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.8 secs

     total energy              =     -34.22489926 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      125.9 secs

     total energy              =     -34.22489927 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.37E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      126.1 secs

     total energy              =     -34.22489927 Ry
     estimated scf accuracy    <          4.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      126.2 secs

     total energy              =     -34.22489927 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      126.4 secs

     total energy              =     -34.22489927 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      126.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3410  -9.6605  -8.6165  -5.8668

     highest occupied level (ev):    -5.8668

!    total energy              =     -34.22489927 Ry
     estimated scf accuracy    <          2.9E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      126.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      126.7 secs

     total energy              =     -34.22518570 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      126.9 secs

     total energy              =     -34.22518588 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      127.0 secs

     total energy              =     -34.22518595 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.11E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      127.1 secs

     total energy              =     -34.22518595 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      127.3 secs

     total energy              =     -34.22518595 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      127.4 secs

     total energy              =     -34.22518595 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      127.5 secs

     total energy              =     -34.22518595 Ry
     estimated scf accuracy    <          6.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      127.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3436  -9.6611  -8.6190  -5.8675

     highest occupied level (ev):    -5.8675

!    total energy              =     -34.22518595 Ry
     estimated scf accuracy    <          8.6E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999998     
     zero_current :      1.94s CPU      1.97s WALL (      26 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      1.95s CPU      1.97s WALL (      26 calls)
     calcolo_i    :      0.05s CPU      0.06s WALL (      26 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      127.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.0 secs

     total energy              =     -34.22547192 Ry
     estimated scf accuracy    <       0.00000096 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.1 secs

     total energy              =     -34.22547209 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.3 secs

     total energy              =     -34.22547217 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.4 secs

     total energy              =     -34.22547217 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      128.5 secs

     total energy              =     -34.22547217 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.7 secs

     total energy              =     -34.22547217 Ry
     estimated scf accuracy    <          2.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      128.8 secs

     total energy              =     -34.22547217 Ry
     estimated scf accuracy    <          7.0E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3463  -9.6618  -8.6215  -5.8682

     highest occupied level (ev):    -5.8682

!    total energy              =     -34.22547217 Ry
     estimated scf accuracy    <          9.3E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999998     
 check_charge   4.00000000000001     
 check_charge   3.99999999999998     
     hartree_curr :      0.96s CPU      1.06s WALL (      26 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.98s CPU      0.98s WALL (      26 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     18.05s CPU     18.17s WALL (      76 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      76 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      76 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     18.28s CPU     18.40s WALL (      77 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      77 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      77 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     18.51s CPU     18.63s WALL (      78 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      78 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      78 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     21.68s CPU     22.18s WALL (      26 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.382121778487E-03  0.408714061766E-02 -0.185301708732E-02
center of mass velocity of type   1:  -0.339461339123E-03  0.580672898209E-03  0.747936868225E-03
center of mass velocity of type   2:   0.424326673904E-04 -0.725841122761E-04 -0.934921085281E-04
 STEP          189  1.371507000000000E-002
     charge density from previous step

     total cpu time spent up to now is      130.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.55E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      130.3 secs

     total energy              =     -34.23042215 Ry
     estimated scf accuracy    <       0.00041587 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      130.4 secs

     total energy              =     -34.23046997 Ry
     estimated scf accuracy    <       0.00036844 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      130.5 secs

     total energy              =     -34.23055024 Ry
     estimated scf accuracy    <       0.00000410 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      130.7 secs

     total energy              =     -34.23054993 Ry
     estimated scf accuracy    <       0.00001032 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      130.8 secs

     total energy              =     -34.23055154 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      130.9 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.33E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      131.1 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      131.2 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      131.3 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.66E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      131.5 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      131.6 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          4.4E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      131.8 secs

     total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration # 13     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      131.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3938  -9.6761  -8.6626  -5.8796

     highest occupied level (ev):    -5.8796

!    total energy              =     -34.23055161 Ry
     estimated scf accuracy    <          1.0E-13 Ry

     convergence has been achieved in  13 iterations
     charge density from previous step

     total cpu time spent up to now is      132.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      132.1 secs

     total energy              =     -34.23089873 Ry
     estimated scf accuracy    <       0.00000143 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      132.3 secs

     total energy              =     -34.23089900 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      132.4 secs

     total energy              =     -34.23089912 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      132.5 secs

     total energy              =     -34.23089913 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      132.7 secs

     total energy              =     -34.23089913 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      132.8 secs

     total energy              =     -34.23089913 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      133.0 secs

     total energy              =     -34.23089913 Ry
     estimated scf accuracy    <          6.9E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.3971  -9.6772  -8.6652  -5.8804

     highest occupied level (ev):    -5.8804

!    total energy              =     -34.23089913 Ry
     estimated scf accuracy    <          8.6E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999998     
     zero_current :      2.02s CPU      2.05s WALL (      27 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.02s CPU      2.05s WALL (      27 calls)
     calcolo_i    :      0.05s CPU      0.06s WALL (      27 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      133.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.4 secs

     total energy              =     -34.23124566 Ry
     estimated scf accuracy    <       0.00000142 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.5 secs

     total energy              =     -34.23124593 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.38E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.7 secs

     total energy              =     -34.23124605 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.8 secs

     total energy              =     -34.23124605 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      134.0 secs

     total energy              =     -34.23124605 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      134.1 secs

     total energy              =     -34.23124605 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      134.2 secs

     total energy              =     -34.23124605 Ry
     estimated scf accuracy    <          7.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      134.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4004  -9.6784  -8.6679  -5.8812

     highest occupied level (ev):    -5.8812

!    total energy              =     -34.23124605 Ry
     estimated scf accuracy    <          8.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000002     
 check_charge   3.99999999999998     
     hartree_curr :      0.99s CPU      1.10s WALL (      27 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.01s CPU      1.02s WALL (      27 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     18.74s CPU     18.86s WALL (      79 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      79 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      79 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     18.96s CPU     19.09s WALL (      80 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      80 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      80 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     19.20s CPU     19.33s WALL (      81 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      81 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      81 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     22.48s CPU     23.01s WALL (      27 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.381846796463E-03  0.415200416321E-02 -0.189008118424E-02
center of mass velocity of type   1:  -0.407055471193E-03  0.181535644277E-03  0.100608400836E-02
center of mass velocity of type   2:   0.508819338991E-04 -0.226919555347E-04 -0.125760501045E-03
 STEP          192  1.393277000000000E-002
     charge density from previous step

     total cpu time spent up to now is      135.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.57E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      135.7 secs

     total energy              =     -34.23705475 Ry
     estimated scf accuracy    <       0.00059180 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      135.8 secs

     total energy              =     -34.23712918 Ry
     estimated scf accuracy    <       0.00053624 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.70E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      136.0 secs

     total energy              =     -34.23724417 Ry
     estimated scf accuracy    <       0.00000469 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      136.1 secs

     total energy              =     -34.23724417 Ry
     estimated scf accuracy    <       0.00001413 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      136.2 secs

     total energy              =     -34.23724628 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      136.4 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      136.5 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      136.7 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      136.8 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.0 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.1 secs

     total energy              =     -34.23724635 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      137.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4580  -9.7006  -8.7114  -5.8947

     highest occupied level (ev):    -5.8947

!    total energy              =     -34.23724635 Ry
     estimated scf accuracy    <          1.3E-13 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      137.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.5 secs

     total energy              =     -34.23764740 Ry
     estimated scf accuracy    <       0.00000198 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.6 secs

     total energy              =     -34.23764780 Ry
     estimated scf accuracy    <       0.00000076 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.50E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.7 secs

     total energy              =     -34.23764797 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.19E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      137.9 secs

     total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.61E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      138.0 secs

     total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      138.1 secs

     total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      138.3 secs

     total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          8.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      138.4 secs

     total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      138.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4619  -9.7022  -8.7141  -5.8956

     highest occupied level (ev):    -5.8956

!    total energy              =     -34.23764798 Ry
     estimated scf accuracy    <          4.3E-14 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      2.09s CPU      2.12s WALL (      28 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.09s CPU      2.12s WALL (      28 calls)
     calcolo_i    :      0.06s CPU      0.06s WALL (      28 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      138.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      138.9 secs

     total energy              =     -34.23804829 Ry
     estimated scf accuracy    <       0.00000198 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      139.0 secs

     total energy              =     -34.23804869 Ry
     estimated scf accuracy    <       0.00000076 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.52E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      139.1 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      139.3 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.61E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      139.4 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      139.5 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      139.7 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      139.8 secs

     total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      140.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4658  -9.7038  -8.7169  -5.8965

     highest occupied level (ev):    -5.8965

!    total energy              =     -34.23804886 Ry
     estimated scf accuracy    <          4.4E-14 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      1.03s CPU      1.14s WALL (      28 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.05s CPU      1.05s WALL (      28 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     19.43s CPU     19.56s WALL (      82 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      82 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      82 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     19.65s CPU     19.79s WALL (      83 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      83 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      83 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     19.88s CPU     20.02s WALL (      84 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      84 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      84 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     23.29s CPU     23.84s WALL (      28 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.390390476451E-03  0.417438800800E-02 -0.188047865548E-02
center of mass velocity of type   1:  -0.472633284985E-03 -0.205677875211E-03  0.125386555290E-02
center of mass velocity of type   2:   0.590791606231E-04  0.257097344014E-04 -0.156733194113E-03
 STEP          195  1.415047000000000E-002
     charge density from previous step

     total cpu time spent up to now is      141.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.78E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      141.3 secs

     total energy              =     -34.24458607 Ry
     estimated scf accuracy    <       0.00079482 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      141.4 secs

     total energy              =     -34.24469287 Ry
     estimated scf accuracy    <       0.00071965 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      141.5 secs

     total energy              =     -34.24484627 Ry
     estimated scf accuracy    <       0.00000551 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      141.7 secs

     total energy              =     -34.24484653 Ry
     estimated scf accuracy    <       0.00001756 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      141.8 secs

     total energy              =     -34.24484917 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      142.0 secs

     total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.35E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is      142.1 secs

     total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.35E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      142.3 secs

     total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      142.4 secs

     total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          1.7E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      142.6 secs

     total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      142.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5338  -9.7338  -8.7628  -5.9120

     highest occupied level (ev):    -5.9120

!    total energy              =     -34.24484921 Ry
     estimated scf accuracy    <          7.9E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      142.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      142.9 secs

     total energy              =     -34.24529568 Ry
     estimated scf accuracy    <       0.00000264 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      143.0 secs

     total energy              =     -34.24529623 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      143.2 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      143.3 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          7.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      143.5 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      143.6 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          5.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      143.7 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      143.9 secs

     total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      144.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5384  -9.7359  -8.7657  -5.9131

     highest occupied level (ev):    -5.9131

!    total energy              =     -34.24529648 Ry
     estimated scf accuracy    <          1.2E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.17s CPU      2.20s WALL (      29 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.17s CPU      2.20s WALL (      29 calls)
     calcolo_i    :      0.06s CPU      0.06s WALL (      29 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      144.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      144.3 secs

     total energy              =     -34.24574202 Ry
     estimated scf accuracy    <       0.00000264 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      144.5 secs

     total energy              =     -34.24574256 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      144.6 secs

     total energy              =     -34.24574282 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      144.7 secs

     total energy              =     -34.24574282 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.79E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      144.9 secs

     total energy              =     -34.24574282 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      145.0 secs

     total energy              =     -34.24574282 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.51E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      145.2 secs

     total energy              =     -34.24574282 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.51E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      145.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5430  -9.7380  -8.7687  -5.9141

     highest occupied level (ev):    -5.9141

!    total energy              =     -34.24574282 Ry
     estimated scf accuracy    <          8.8E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.06s CPU      1.18s WALL (      29 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.09s CPU      1.09s WALL (      29 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     20.09s CPU     20.23s WALL (      85 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      85 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      85 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     20.31s CPU     20.45s WALL (      86 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      86 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      86 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     20.52s CPU     20.66s WALL (      87 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      87 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      87 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     24.04s CPU     24.62s WALL (      29 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.402363566804E-03  0.418818739132E-02 -0.184438749636E-02
center of mass velocity of type   1:  -0.536009256181E-03 -0.576085632014E-03  0.148821392096E-02
center of mass velocity of type   2:   0.670011570226E-04  0.720107040018E-04 -0.186026740120E-03
 STEP          198  1.436817000000000E-002
     charge density from previous step

     total cpu time spent up to now is      146.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.14E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      146.5 secs

     total energy              =     -34.25284994 Ry
     estimated scf accuracy    <       0.00101682 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      146.7 secs

     total energy              =     -34.25299418 Ry
     estimated scf accuracy    <       0.00090681 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      146.8 secs

     total energy              =     -34.25318823 Ry
     estimated scf accuracy    <       0.00000618 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.72E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      146.9 secs

     total energy              =     -34.25318768 Ry
     estimated scf accuracy    <       0.00001948 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.72E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      147.1 secs

     total energy              =     -34.25319093 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      147.2 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.62E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      147.4 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      147.5 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      147.6 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      147.8 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          5.1E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.37E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      147.9 secs

     total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.29E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      148.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6218  -9.7753  -8.8166  -5.9317

     highest occupied level (ev):    -5.9317

!    total energy              =     -34.25319096 Ry
     estimated scf accuracy    <          6.1E-13 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      148.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      148.3 secs

     total energy              =     -34.25367234 Ry
     estimated scf accuracy    <       0.00000346 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.33E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      148.4 secs

     total energy              =     -34.25367303 Ry
     estimated scf accuracy    <       0.00000167 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      148.5 secs

     total energy              =     -34.25367338 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      148.7 secs

     total energy              =     -34.25367338 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      148.8 secs

     total energy              =     -34.25367339 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      149.0 secs

     total energy              =     -34.25367339 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.49E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      149.1 secs

     total energy              =     -34.25367339 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.49E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      149.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6270  -9.7778  -8.8197  -5.9329

     highest occupied level (ev):    -5.9329

!    total energy              =     -34.25367339 Ry
     estimated scf accuracy    <          7.2E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.24s CPU      2.27s WALL (      30 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.24s CPU      2.28s WALL (      30 calls)
     calcolo_i    :      0.06s CPU      0.06s WALL (      30 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      149.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      149.6 secs

     total energy              =     -34.25415360 Ry
     estimated scf accuracy    <       0.00000345 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      149.7 secs

     total energy              =     -34.25415428 Ry
     estimated scf accuracy    <       0.00000165 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      149.8 secs

     total energy              =     -34.25415464 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      150.0 secs

     total energy              =     -34.25415464 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      150.1 secs

     total energy              =     -34.25415464 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      150.2 secs

     total energy              =     -34.25415464 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.40E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      150.4 secs

     total energy              =     -34.25415464 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.40E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      150.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6323  -9.7804  -8.8227  -5.9341

     highest occupied level (ev):    -5.9341

!    total energy              =     -34.25415464 Ry
     estimated scf accuracy    <          7.5E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.10s CPU      1.21s WALL (      30 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.13s CPU      1.13s WALL (      30 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     20.75s CPU     20.89s WALL (      88 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      88 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      88 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     20.98s CPU     21.12s WALL (      89 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      89 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      89 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     21.20s CPU     21.35s WALL (      90 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      90 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      90 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     24.84s CPU     25.44s WALL (      30 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.422340035387E-03  0.413949669529E-02 -0.174884595797E-02
center of mass velocity of type   1:  -0.594401973045E-03 -0.923328945031E-03  0.170452851376E-02
center of mass velocity of type   2:   0.743002466306E-04  0.115416118129E-03 -0.213066064220E-03
 STEP          201  1.458587000000000E-002
     charge density from previous step

     total cpu time spent up to now is      151.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.61E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      151.8 secs

     total energy              =     -34.26164621 Ry
     estimated scf accuracy    <       0.00124844 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      151.9 secs

     total energy              =     -34.26187533 Ry
     estimated scf accuracy    <       0.00095753 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      152.1 secs

     total energy              =     -34.26206506 Ry
     estimated scf accuracy    <       0.00000645 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.06E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      152.2 secs

     total energy              =     -34.26206571 Ry
     estimated scf accuracy    <       0.00001196 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      152.3 secs

     total energy              =     -34.26206804 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.21E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      152.5 secs

     total energy              =     -34.26206805 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.21E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      152.6 secs

     total energy              =     -34.26206807 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      152.8 secs

     total energy              =     -34.26206807 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      152.9 secs

     total energy              =     -34.26206807 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      153.1 secs

     total energy              =     -34.26206807 Ry
     estimated scf accuracy    <          5.1E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      153.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7221  -9.8246  -8.8726  -5.9537

     highest occupied level (ev):    -5.9537

!    total energy              =     -34.26206807 Ry
     estimated scf accuracy    <          1.9E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      153.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      153.5 secs

     total energy              =     -34.26257216 Ry
     estimated scf accuracy    <       0.00000419 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.24E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      153.6 secs

     total energy              =     -34.26257301 Ry
     estimated scf accuracy    <       0.00000201 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      153.7 secs

     total energy              =     -34.26257344 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      153.8 secs

     total energy              =     -34.26257344 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      154.0 secs

     total energy              =     -34.26257344 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      154.1 secs

     total energy              =     -34.26257344 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.41E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      154.3 secs

     total energy              =     -34.26257344 Ry
     estimated scf accuracy    <          9.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.41E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      154.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7280  -9.8276  -8.8758  -5.9550

     highest occupied level (ev):    -5.9550

!    total energy              =     -34.26257344 Ry
     estimated scf accuracy    <          8.1E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.31s CPU      2.35s WALL (      31 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.32s CPU      2.35s WALL (      31 calls)
     calcolo_i    :      0.06s CPU      0.07s WALL (      31 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      154.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      154.7 secs

     total energy              =     -34.26307608 Ry
     estimated scf accuracy    <       0.00000417 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.21E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      154.8 secs

     total energy              =     -34.26307693 Ry
     estimated scf accuracy    <       0.00000198 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      155.0 secs

     total energy              =     -34.26307735 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.44E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      155.1 secs

     total energy              =     -34.26307735 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      155.2 secs

     total energy              =     -34.26307735 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      155.4 secs

     total energy              =     -34.26307735 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      155.5 secs

     total energy              =     -34.26307735 Ry
     estimated scf accuracy    <          9.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      155.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7340  -9.8306  -8.8789  -5.9563

     highest occupied level (ev):    -5.9563

!    total energy              =     -34.26307735 Ry
     estimated scf accuracy    <          8.5E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000002     
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
     hartree_curr :      1.13s CPU      1.25s WALL (      31 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.16s CPU      1.17s WALL (      31 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     21.44s CPU     21.59s WALL (      91 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      91 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      91 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     21.68s CPU     21.83s WALL (      92 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      92 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      92 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     21.93s CPU     22.08s WALL (      93 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      93 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      93 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     25.68s CPU     26.30s WALL (      31 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.447048123678E-03  0.404168963679E-02 -0.160312400729E-02
center of mass velocity of type   1:  -0.647190227673E-03 -0.124231004749E-02  0.189918503298E-02
center of mass velocity of type   2:   0.808987784592E-04  0.155288755937E-03 -0.237398129122E-03
 STEP          204  1.480357000000000E-002
     charge density from previous step

     total cpu time spent up to now is      156.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.13E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      157.0 secs

     total energy              =     -34.27074518 Ry
     estimated scf accuracy    <       0.00148027 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      157.1 secs

     total energy              =     -34.27102412 Ry
     estimated scf accuracy    <       0.00110603 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      157.3 secs

     total energy              =     -34.27124433 Ry
     estimated scf accuracy    <       0.00000738 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.23E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      157.4 secs

     total energy              =     -34.27124499 Ry
     estimated scf accuracy    <       0.00001249 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      157.5 secs

     total energy              =     -34.27124754 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      157.7 secs

     total energy              =     -34.27124754 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      157.8 secs

     total energy              =     -34.27124756 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.18E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      158.0 secs

     total energy              =     -34.27124756 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      158.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8347  -9.8812  -8.9303  -5.9780

     highest occupied level (ev):    -5.9780

!    total energy              =     -34.27124756 Ry
     estimated scf accuracy    <          5.9E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      158.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      158.3 secs

     total energy              =     -34.27176055 Ry
     estimated scf accuracy    <       0.00000488 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.10E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      158.4 secs

     total energy              =     -34.27176156 Ry
     estimated scf accuracy    <       0.00000230 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      158.6 secs

     total energy              =     -34.27176204 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      158.7 secs

     total energy              =     -34.27176205 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      158.9 secs

     total energy              =     -34.27176205 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      159.0 secs

     total energy              =     -34.27176205 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      159.1 secs

     total energy              =     -34.27176205 Ry
     estimated scf accuracy    <          9.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      159.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8413  -9.8846  -8.9336  -5.9794

     highest occupied level (ev):    -5.9794

!    total energy              =     -34.27176205 Ry
     estimated scf accuracy    <          8.9E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      2.39s CPU      2.42s WALL (      32 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.39s CPU      2.43s WALL (      32 calls)
     calcolo_i    :      0.06s CPU      0.07s WALL (      32 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      159.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      159.6 secs

     total energy              =     -34.27227324 Ry
     estimated scf accuracy    <       0.00000489 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.11E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      159.7 secs

     total energy              =     -34.27227425 Ry
     estimated scf accuracy    <       0.00000230 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      159.9 secs

     total energy              =     -34.27227473 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      160.0 secs

     total energy              =     -34.27227474 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      160.1 secs

     total energy              =     -34.27227474 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      160.3 secs

     total energy              =     -34.27227474 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      160.4 secs

     total energy              =     -34.27227474 Ry
     estimated scf accuracy    <          9.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      160.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8480  -9.8880  -8.9369  -5.9808

     highest occupied level (ev):    -5.9808

!    total energy              =     -34.27227474 Ry
     estimated scf accuracy    <          8.9E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
 check_charge   4.00000000000001     
     hartree_curr :      1.17s CPU      1.29s WALL (      32 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.20s CPU      1.21s WALL (      32 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     22.17s CPU     22.32s WALL (      94 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      94 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      94 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     22.41s CPU     22.57s WALL (      95 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      95 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      95 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     22.66s CPU     22.81s WALL (      96 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      96 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      96 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     26.54s CPU     27.17s WALL (      32 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.488120125393E-03  0.385872675666E-02 -0.139448290789E-02
center of mass velocity of type   1:  -0.695298463840E-03 -0.152764151417E-02  0.206838070926E-02
center of mass velocity of type   2:   0.869123079800E-04  0.190955189272E-03 -0.258547588658E-03
 STEP          207  1.502127000000000E-002
     charge density from previous step

     total cpu time spent up to now is      161.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.06E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      161.9 secs

     total energy              =     -34.27998051 Ry
     estimated scf accuracy    <       0.00155645 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.0 secs

     total energy              =     -34.28029598 Ry
     estimated scf accuracy    <       0.00084365 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.1 secs

     total energy              =     -34.28046593 Ry
     estimated scf accuracy    <       0.00001144 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.3 secs

     total energy              =     -34.28046600 Ry
     estimated scf accuracy    <       0.00000338 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.4 secs

     total energy              =     -34.28046687 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.63E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.5 secs

     total energy              =     -34.28046690 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      162.7 secs

     total energy              =     -34.28046691 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.93E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      162.8 secs

     total energy              =     -34.28046691 Ry
     estimated scf accuracy    <          9.2E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      163.0 secs

     total energy              =     -34.28046691 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      163.1 secs

     total energy              =     -34.28046691 Ry
     estimated scf accuracy    <          7.0E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.74E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      163.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9594  -9.9444  -8.9894  -6.0044

     highest occupied level (ev):    -6.0044

!    total energy              =     -34.28046691 Ry
     estimated scf accuracy    <          3.9E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      163.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      163.5 secs

     total energy              =     -34.28097335 Ry
     estimated scf accuracy    <       0.00000558 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      163.6 secs

     total energy              =     -34.28097452 Ry
     estimated scf accuracy    <       0.00000261 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      163.7 secs

     total energy              =     -34.28097507 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      163.8 secs

     total energy              =     -34.28097508 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      164.0 secs

     total energy              =     -34.28097508 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      164.1 secs

     total energy              =     -34.28097508 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      164.3 secs

     total energy              =     -34.28097508 Ry
     estimated scf accuracy    <          8.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      164.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9667  -9.9480  -8.9927  -6.0059

     highest occupied level (ev):    -6.0059

!    total energy              =     -34.28097508 Ry
     estimated scf accuracy    <          8.9E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      2.46s CPU      2.50s WALL (      33 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.46s CPU      2.50s WALL (      33 calls)
     calcolo_i    :      0.07s CPU      0.07s WALL (      33 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      164.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      164.7 secs

     total energy              =     -34.28147936 Ry
     estimated scf accuracy    <       0.00000555 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      164.9 secs

     total energy              =     -34.28148052 Ry
     estimated scf accuracy    <       0.00000257 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      165.0 secs

     total energy              =     -34.28148107 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.57E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      165.1 secs

     total energy              =     -34.28148107 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      165.3 secs

     total energy              =     -34.28148108 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.63E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      165.4 secs

     total energy              =     -34.28148108 Ry
     estimated scf accuracy    <          3.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.97E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      165.5 secs

     total energy              =     -34.28148108 Ry
     estimated scf accuracy    <          8.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.97E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      165.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9740  -9.9517  -8.9960  -6.0075

     highest occupied level (ev):    -6.0075

!    total energy              =     -34.28148108 Ry
     estimated scf accuracy    <          9.0E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      1.20s CPU      1.33s WALL (      33 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.24s CPU      1.24s WALL (      33 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     22.89s CPU     23.05s WALL (      97 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      97 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      97 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     23.14s CPU     23.30s WALL (      98 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      98 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      98 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     23.39s CPU     23.55s WALL (      99 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (      99 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (      99 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     27.39s CPU     28.03s WALL (      33 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.520072059434E-03  0.368078669547E-02 -0.115778668649E-02
center of mass velocity of type   1:  -0.738062786652E-03 -0.177173686095E-02  0.220670012721E-02
center of mass velocity of type   2:   0.922578483315E-04  0.221467107618E-03 -0.275837515901E-03
 STEP          210  1.523897000000000E-002
     charge density from previous step

     total cpu time spent up to now is      166.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.20E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.0 secs

     total energy              =     -34.28889306 Ry
     estimated scf accuracy    <       0.00173649 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.1 secs

     total energy              =     -34.28925147 Ry
     estimated scf accuracy    <       0.00092104 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.3 secs

     total energy              =     -34.28943742 Ry
     estimated scf accuracy    <       0.00001232 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.4 secs

     total energy              =     -34.28943751 Ry
     estimated scf accuracy    <       0.00000337 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.5 secs

     total energy              =     -34.28943838 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.24E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      167.7 secs

     total energy              =     -34.28943843 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      167.8 secs

     total energy              =     -34.28943843 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      167.9 secs

     total energy              =     -34.28943843 Ry
     estimated scf accuracy    <          9.7E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      168.1 secs

     total energy              =     -34.28943843 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      168.2 secs

     total energy              =     -34.28943843 Ry
     estimated scf accuracy    <          8.2E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      168.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0956 -10.0129  -9.0491  -6.0327

     highest occupied level (ev):    -6.0327

!    total energy              =     -34.28943843 Ry
     estimated scf accuracy    <          2.7E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      168.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      168.6 secs

     total energy              =     -34.28992191 Ry
     estimated scf accuracy    <       0.00000611 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      168.7 secs

     total energy              =     -34.28992321 Ry
     estimated scf accuracy    <       0.00000280 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      168.9 secs

     total energy              =     -34.28992381 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      169.0 secs

     total energy              =     -34.28992381 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      169.1 secs

     total energy              =     -34.28992381 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      169.3 secs

     total energy              =     -34.28992381 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      169.4 secs

     total energy              =     -34.28992381 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      169.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1034 -10.0169  -9.0525  -6.0344

     highest occupied level (ev):    -6.0344

!    total energy              =     -34.28992381 Ry
     estimated scf accuracy    <          8.7E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.54s CPU      2.58s WALL (      34 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.54s CPU      2.58s WALL (      34 calls)
     calcolo_i    :      0.07s CPU      0.07s WALL (      34 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      169.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      169.9 secs

     total energy              =     -34.29040474 Ry
     estimated scf accuracy    <       0.00000609 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      170.0 secs

     total energy              =     -34.29040604 Ry
     estimated scf accuracy    <       0.00000278 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      170.1 secs

     total energy              =     -34.29040664 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      170.3 secs

     total energy              =     -34.29040664 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      170.4 secs

     total energy              =     -34.29040664 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      170.5 secs

     total energy              =     -34.29040664 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      170.7 secs

     total energy              =     -34.29040664 Ry
     estimated scf accuracy    <          8.3E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      170.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1113 -10.0208  -9.0558  -6.0360

     highest occupied level (ev):    -6.0360

!    total energy              =     -34.29040664 Ry
     estimated scf accuracy    <          9.0E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.24s CPU      1.37s WALL (      34 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.28s CPU      1.28s WALL (      34 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     23.62s CPU     23.78s WALL (     100 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     100 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     100 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     23.85s CPU     24.02s WALL (     101 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     101 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     101 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     24.08s CPU     24.25s WALL (     102 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     102 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     102 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     28.20s CPU     28.87s WALL (      34 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.568063694855E-03  0.341042150695E-02 -0.859990150038E-03
center of mass velocity of type   1:  -0.773963024240E-03 -0.196601702284E-02  0.230845628896E-02
center of mass velocity of type   2:   0.967453780300E-04  0.245752127855E-03 -0.288557036120E-03
 STEP          213  1.545667000000000E-002
     charge density from previous step

     total cpu time spent up to now is      171.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.30E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.1 secs

     total energy              =     -34.29727320 Ry
     estimated scf accuracy    <       0.00187407 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.2 secs

     total energy              =     -34.29766650 Ry
     estimated scf accuracy    <       0.00097137 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.4 secs

     total energy              =     -34.29786308 Ry
     estimated scf accuracy    <       0.00001284 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.5 secs

     total energy              =     -34.29786319 Ry
     estimated scf accuracy    <       0.00000325 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.6 secs

     total energy              =     -34.29786404 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.69E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      172.8 secs

     total energy              =     -34.29786408 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      172.9 secs

     total energy              =     -34.29786409 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      173.0 secs

     total energy              =     -34.29786409 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      173.2 secs

     total energy              =     -34.29786409 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.87E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      173.3 secs

     total energy              =     -34.29786409 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      173.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2417 -10.0857  -9.1089  -6.0627

     highest occupied level (ev):    -6.0627

!    total energy              =     -34.29786409 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      173.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      173.7 secs

     total energy              =     -34.29830823 Ry
     estimated scf accuracy    <       0.00000649 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      173.8 secs

     total energy              =     -34.29830964 Ry
     estimated scf accuracy    <       0.00000293 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      173.9 secs

     total energy              =     -34.29831026 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      174.1 secs

     total energy              =     -34.29831026 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      174.2 secs

     total energy              =     -34.29831026 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      174.3 secs

     total energy              =     -34.29831026 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      174.5 secs

     total energy              =     -34.29831026 Ry
     estimated scf accuracy    <          7.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      174.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2501 -10.0898  -9.1122  -6.0644

     highest occupied level (ev):    -6.0644

!    total energy              =     -34.29831026 Ry
     estimated scf accuracy    <          8.5E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.61s CPU      2.65s WALL (      35 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.61s CPU      2.65s WALL (      35 calls)
     calcolo_i    :      0.07s CPU      0.07s WALL (      35 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      174.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      175.0 secs

     total energy              =     -34.29875151 Ry
     estimated scf accuracy    <       0.00000647 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      175.1 secs

     total energy              =     -34.29875291 Ry
     estimated scf accuracy    <       0.00000290 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      175.2 secs

     total energy              =     -34.29875352 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      175.3 secs

     total energy              =     -34.29875353 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      175.5 secs

     total energy              =     -34.29875353 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      175.6 secs

     total energy              =     -34.29875353 Ry
     estimated scf accuracy    <          2.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      175.8 secs

     total energy              =     -34.29875353 Ry
     estimated scf accuracy    <          7.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      175.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.2585 -10.0940  -9.1155  -6.0661

     highest occupied level (ev):    -6.0661

!    total energy              =     -34.29875353 Ry
     estimated scf accuracy    <          7.9E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.28s CPU      1.41s WALL (      35 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.31s CPU      1.32s WALL (      35 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     24.33s CPU     24.49s WALL (     103 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     103 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     103 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     24.57s CPU     24.73s WALL (     104 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     104 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     104 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     24.81s CPU     24.98s WALL (     105 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     105 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     105 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     29.05s CPU     29.73s WALL (      35 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.620048262126E-03  0.311308360032E-02 -0.538119954051E-03
center of mass velocity of type   1:  -0.802591325512E-03 -0.210244640213E-02  0.236803896570E-02
center of mass velocity of type   2:   0.100323915689E-03  0.262805800267E-03 -0.296004870713E-03
 STEP          216  1.567437000000000E-002
     charge density from previous step

     total cpu time spent up to now is      177.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.37E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.2 secs

     total energy              =     -34.30484110 Ry
     estimated scf accuracy    <       0.00195174 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.4 secs

     total energy              =     -34.30525706 Ry
     estimated scf accuracy    <       0.00098797 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.5 secs

     total energy              =     -34.30545745 Ry
     estimated scf accuracy    <       0.00001290 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.6 secs

     total energy              =     -34.30545758 Ry
     estimated scf accuracy    <       0.00000304 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.7 secs

     total energy              =     -34.30545837 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      177.9 secs

     total energy              =     -34.30545842 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      178.0 secs

     total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      178.2 secs

     total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      178.3 secs

     total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          9.6E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      178.4 secs

     total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          7.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.08E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      178.6 secs

     total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.74E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      178.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.3959 -10.1610  -9.1679  -6.0938

     highest occupied level (ev):    -6.0938

!    total energy              =     -34.30545843 Ry
     estimated scf accuracy    <          2.2E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      178.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      178.9 secs

     total energy              =     -34.30584841 Ry
     estimated scf accuracy    <       0.00000663 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.29E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      179.1 secs

     total energy              =     -34.30584986 Ry
     estimated scf accuracy    <       0.00000294 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      179.2 secs

     total energy              =     -34.30585049 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.79E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      179.3 secs

     total energy              =     -34.30585049 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      179.5 secs

     total energy              =     -34.30585049 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      179.6 secs

     total energy              =     -34.30585049 Ry
     estimated scf accuracy    <          2.5E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      179.8 secs

     total energy              =     -34.30585049 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      179.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4047 -10.1653  -9.1712  -6.0956

     highest occupied level (ev):    -6.0956

!    total energy              =     -34.30585049 Ry
     estimated scf accuracy    <          6.8E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      2.69s CPU      2.73s WALL (      36 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.69s CPU      2.73s WALL (      36 calls)
     calcolo_i    :      0.07s CPU      0.08s WALL (      36 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      180.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      180.2 secs

     total energy              =     -34.30623729 Ry
     estimated scf accuracy    <       0.00000661 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      180.3 secs

     total energy              =     -34.30623874 Ry
     estimated scf accuracy    <       0.00000291 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.64E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      180.5 secs

     total energy              =     -34.30623936 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.86E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      180.6 secs

     total energy              =     -34.30623936 Ry
     estimated scf accuracy    <          9.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      180.7 secs

     total energy              =     -34.30623937 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      180.9 secs

     total energy              =     -34.30623937 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      181.0 secs

     total energy              =     -34.30623937 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      181.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4134 -10.1695  -9.1744  -6.0973

     highest occupied level (ev):    -6.0973

!    total energy              =     -34.30623937 Ry
     estimated scf accuracy    <          6.7E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
     hartree_curr :      1.31s CPU      1.45s WALL (      36 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.35s CPU      1.36s WALL (      36 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     25.04s CPU     25.20s WALL (     106 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     106 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     106 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     25.27s CPU     25.44s WALL (     107 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     107 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     107 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     25.51s CPU     25.68s WALL (     108 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     108 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     108 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     29.85s CPU     30.55s WALL (      36 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.678574914930E-03  0.277455297669E-02 -0.194517592096E-03
center of mass velocity of type   1:  -0.824042990201E-03 -0.217384427769E-02  0.238016218206E-02
center of mass velocity of type   2:   0.103005373775E-03  0.271730534711E-03 -0.297520272758E-03
 STEP          219  1.589207000000000E-002
     charge density from previous step

     total cpu time spent up to now is      182.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.39E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      182.4 secs

     total energy              =     -34.31135703 Ry
     estimated scf accuracy    <       0.00195359 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      182.6 secs

     total energy              =     -34.31177926 Ry
     estimated scf accuracy    <       0.00096586 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      182.7 secs

     total energy              =     -34.31197559 Ry
     estimated scf accuracy    <       0.00001244 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      182.8 secs

     total energy              =     -34.31197573 Ry
     estimated scf accuracy    <       0.00000275 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.43E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      183.0 secs

     total energy              =     -34.31197645 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      183.1 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      183.2 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.04E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      183.4 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      183.5 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      183.6 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          5.6E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.03E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      183.8 secs

     total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      183.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5552 -10.2371  -9.2253  -6.1255

     highest occupied level (ev):    -6.1255

!    total energy              =     -34.31197650 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      184.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      184.1 secs

     total energy              =     -34.31230064 Ry
     estimated scf accuracy    <       0.00000649 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.11E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      184.3 secs

     total energy              =     -34.31230208 Ry
     estimated scf accuracy    <       0.00000282 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      184.4 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.37E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      184.5 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      184.7 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      184.8 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          5.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      184.9 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          4.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.93E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      185.1 secs

     total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      185.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5641 -10.2413  -9.2284  -6.1272

     highest occupied level (ev):    -6.1272

!    total energy              =     -34.31230268 Ry
     estimated scf accuracy    <          5.8E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.76s CPU      2.80s WALL (      37 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.76s CPU      2.80s WALL (      37 calls)
     calcolo_i    :      0.07s CPU      0.08s WALL (      37 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      185.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      185.5 secs

     total energy              =     -34.31262348 Ry
     estimated scf accuracy    <       0.00000648 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.11E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      185.6 secs

     total energy              =     -34.31262492 Ry
     estimated scf accuracy    <       0.00000281 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.51E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      185.8 secs

     total energy              =     -34.31262551 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.40E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      185.9 secs

     total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      186.0 secs

     total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      186.2 secs

     total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.63E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      186.3 secs

     total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          4.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.98E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      186.4 secs

     total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      186.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.5730 -10.2456  -9.2315  -6.1290

     highest occupied level (ev):    -6.1290

!    total energy              =     -34.31262552 Ry
     estimated scf accuracy    <          6.1E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
     hartree_curr :      1.35s CPU      1.49s WALL (      37 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.39s CPU      1.39s WALL (      37 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     25.73s CPU     25.91s WALL (     109 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     109 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     109 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     25.96s CPU     26.14s WALL (     110 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     110 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     110 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     26.19s CPU     26.37s WALL (     111 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     111 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     111 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     30.66s CPU     31.38s WALL (      37 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.744962081877E-03  0.241628419400E-02  0.147566543186E-03
center of mass velocity of type   1:  -0.837826426577E-03 -0.217350059753E-02  0.234020861345E-02
center of mass velocity of type   2:   0.104728303322E-03  0.271687574691E-03 -0.292526076681E-03
 STEP          222  1.610977000000000E-002
     charge density from previous step

     total cpu time spent up to now is      187.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.34E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      187.9 secs

     total energy              =     -34.31665008 Ry
     estimated scf accuracy    <       0.00186770 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.0 secs

     total energy              =     -34.31705887 Ry
     estimated scf accuracy    <       0.00090248 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.1 secs

     total energy              =     -34.31724266 Ry
     estimated scf accuracy    <       0.00001145 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.3 secs

     total energy              =     -34.31724279 Ry
     estimated scf accuracy    <       0.00000239 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.4 secs

     total energy              =     -34.31724342 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.5 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      188.7 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      188.8 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      188.9 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      189.1 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.77E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      189.2 secs

     total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      189.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7157 -10.3119  -9.2800  -6.1569

     highest occupied level (ev):    -6.1569

!    total energy              =     -34.31724347 Ry
     estimated scf accuracy    <          5.9E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      189.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      189.6 secs

     total energy              =     -34.31749486 Ry
     estimated scf accuracy    <       0.00000604 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.56E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      189.7 secs

     total energy              =     -34.31749622 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      189.8 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      189.9 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          7.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.48E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      190.1 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      190.2 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      190.4 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      190.5 secs

     total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      190.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7245 -10.3159  -9.2830  -6.1586

     highest occupied level (ev):    -6.1586

!    total energy              =     -34.31749677 Ry
     estimated scf accuracy    <          3.6E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      2.84s CPU      2.88s WALL (      38 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.84s CPU      2.88s WALL (      38 calls)
     calcolo_i    :      0.08s CPU      0.08s WALL (      38 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      190.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      190.9 secs

     total energy              =     -34.31774486 Ry
     estimated scf accuracy    <       0.00000603 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.54E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      191.1 secs

     total energy              =     -34.31774622 Ry
     estimated scf accuracy    <       0.00000257 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      191.2 secs

     total energy              =     -34.31774676 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.73E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      191.3 secs

     total energy              =     -34.31774676 Ry
     estimated scf accuracy    <          7.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.38E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      191.5 secs

     total energy              =     -34.31774677 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      191.6 secs

     total energy              =     -34.31774677 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      191.7 secs

     total energy              =     -34.31774677 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      191.9 secs

     total energy              =     -34.31774677 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      192.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7334 -10.3200  -9.2859  -6.1604

     highest occupied level (ev):    -6.1604

!    total energy              =     -34.31774677 Ry
     estimated scf accuracy    <          3.3E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      1.38s CPU      1.53s WALL (      38 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.43s CPU      1.43s WALL (      38 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     26.41s CPU     26.58s WALL (     112 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     112 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     112 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     26.62s CPU     26.79s WALL (     113 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     113 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     113 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     26.82s CPU     27.00s WALL (     114 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     114 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     114 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     31.40s CPU     32.14s WALL (      38 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.813044809394E-03  0.207636905040E-02  0.455568569303E-03
center of mass velocity of type   1:  -0.843815120036E-03 -0.209545500302E-02  0.224405646157E-02
center of mass velocity of type   2:   0.105476890005E-03  0.261931875378E-03 -0.280507057697E-03
 STEP          225  1.632747000000000E-002
     charge density from previous step

     total cpu time spent up to now is      193.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.22E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.2 secs

     total energy              =     -34.32064575 Ry
     estimated scf accuracy    <       0.00168927 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.4 secs

     total energy              =     -34.32101948 Ry
     estimated scf accuracy    <       0.00079848 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.98E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.5 secs

     total energy              =     -34.32118238 Ry
     estimated scf accuracy    <       0.00001001 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.6 secs

     total energy              =     -34.32118249 Ry
     estimated scf accuracy    <       0.00000199 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.8 secs

     total energy              =     -34.32118302 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.19E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      193.9 secs

     total energy              =     -34.32118306 Ry
     estimated scf accuracy    <          6.5E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.06E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      194.0 secs

     total energy              =     -34.32118307 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.42E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      194.2 secs

     total energy              =     -34.32118307 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      194.3 secs

     total energy              =     -34.32118307 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      194.4 secs

     total energy              =     -34.32118307 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      194.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8727 -10.3829  -9.3311  -6.1873

     highest occupied level (ev):    -6.1873

!    total energy              =     -34.32118307 Ry
     estimated scf accuracy    <          5.5E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      194.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      194.8 secs

     total energy              =     -34.32136103 Ry
     estimated scf accuracy    <       0.00000528 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.61E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      194.9 secs

     total energy              =     -34.32136223 Ry
     estimated scf accuracy    <       0.00000222 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      195.1 secs

     total energy              =     -34.32136270 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.81E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      195.2 secs

     total energy              =     -34.32136270 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.61E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      195.3 secs

     total energy              =     -34.32136270 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      195.5 secs

     total energy              =     -34.32136270 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      195.6 secs

     total energy              =     -34.32136270 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      195.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8812 -10.3867  -9.3338  -6.1889

     highest occupied level (ev):    -6.1889

!    total energy              =     -34.32136270 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      2.91s CPU      2.95s WALL (      39 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.91s CPU      2.95s WALL (      39 calls)
     calcolo_i    :      0.08s CPU      0.08s WALL (      39 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      195.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      196.1 secs

     total energy              =     -34.32153762 Ry
     estimated scf accuracy    <       0.00000526 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.57E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      196.2 secs

     total energy              =     -34.32153881 Ry
     estimated scf accuracy    <       0.00000219 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      196.3 secs

     total energy              =     -34.32153928 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.87E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      196.4 secs

     total energy              =     -34.32153928 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.48E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      196.6 secs

     total energy              =     -34.32153928 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      196.7 secs

     total energy              =     -34.32153928 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      196.8 secs

     total energy              =     -34.32153928 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.29E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      197.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.8897 -10.3905  -9.3366  -6.1905

     highest occupied level (ev):    -6.1905

!    total energy              =     -34.32153928 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.42s CPU      1.57s WALL (      39 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.46s CPU      1.47s WALL (      39 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     27.06s CPU     27.24s WALL (     115 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     115 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     115 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     27.30s CPU     27.48s WALL (     116 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     116 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     116 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     27.55s CPU     27.72s WALL (     117 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     117 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     117 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     32.25s CPU     33.01s WALL (      39 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.887091978571E-03  0.176860320967E-02  0.710154534490E-03
center of mass velocity of type   1:  -0.842542725514E-03 -0.193573491436E-02  0.208961508746E-02
center of mass velocity of type   2:   0.105317840689E-03  0.241966864295E-03 -0.261201885933E-03
 STEP          228  1.654517000000000E-002
     charge density from previous step

     total cpu time spent up to now is      198.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.3 secs

     total energy              =     -34.32338406 Ry
     estimated scf accuracy    <       0.00142610 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.4 secs

     total energy              =     -34.32370222 Ry
     estimated scf accuracy    <       0.00066004 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.25E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.6 secs

     total energy              =     -34.32383712 Ry
     estimated scf accuracy    <       0.00000824 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.7 secs

     total energy              =     -34.32383721 Ry
     estimated scf accuracy    <       0.00000157 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.8 secs

     total energy              =     -34.32383763 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      198.9 secs

     total energy              =     -34.32383766 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      199.1 secs

     total energy              =     -34.32383767 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.58E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      199.2 secs

     total energy              =     -34.32383767 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      199.4 secs

     total energy              =     -34.32383767 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      199.5 secs

     total energy              =     -34.32383767 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      199.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0208 -10.4477  -9.3776  -6.2155

     highest occupied level (ev):    -6.2155

!    total energy              =     -34.32383767 Ry
     estimated scf accuracy    <          5.2E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      199.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      199.9 secs

     total energy              =     -34.32394835 Ry
     estimated scf accuracy    <       0.00000427 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      200.0 secs

     total energy              =     -34.32394932 Ry
     estimated scf accuracy    <       0.00000176 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      200.1 secs

     total energy              =     -34.32394970 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      200.3 secs

     total energy              =     -34.32394970 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      200.4 secs

     total energy              =     -34.32394970 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      200.5 secs

     total energy              =     -34.32394970 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      200.7 secs

     total energy              =     -34.32394970 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      200.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0286 -10.4511  -9.3800  -6.2170

     highest occupied level (ev):    -6.2170

!    total energy              =     -34.32394970 Ry
     estimated scf accuracy    <          5.9E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000002     
     zero_current :      2.98s CPU      3.03s WALL (      40 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      2.98s CPU      3.03s WALL (      40 calls)
     calcolo_i    :      0.08s CPU      0.08s WALL (      40 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      200.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      201.1 secs

     total energy              =     -34.32405780 Ry
     estimated scf accuracy    <       0.00000425 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.2 secs

     total energy              =     -34.32405877 Ry
     estimated scf accuracy    <       0.00000174 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.4 secs

     total energy              =     -34.32405914 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.5 secs

     total energy              =     -34.32405914 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.6 secs

     total energy              =     -34.32405914 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.8 secs

     total energy              =     -34.32405914 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      201.9 secs

     total energy              =     -34.32405914 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      202.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0364 -10.4545  -9.3825  -6.2185

     highest occupied level (ev):    -6.2185

!    total energy              =     -34.32405914 Ry
     estimated scf accuracy    <          6.2E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   4.00000000000002     
     hartree_curr :      1.46s CPU      1.61s WALL (      40 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.50s CPU      1.51s WALL (      40 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     27.77s CPU     27.95s WALL (     118 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     118 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     118 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     27.99s CPU     28.17s WALL (     119 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     119 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     119 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     28.22s CPU     28.40s WALL (     120 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     120 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     120 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     33.03s CPU     33.81s WALL (      40 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.968089941136E-03  0.150356815431E-02  0.898845054450E-03
center of mass velocity of type   1:  -0.834202173764E-03 -0.169377058606E-02  0.187818995615E-02
center of mass velocity of type   2:   0.104275271720E-03  0.211721323257E-03 -0.234773744518E-03
 STEP          231  1.676287000000000E-002
     charge density from previous step

     total cpu time spent up to now is      203.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.05E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      203.3 secs

     total energy              =     -34.32502049 Ry
     estimated scf accuracy    <       0.00110151 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      203.4 secs

     total energy              =     -34.32526748 Ry
     estimated scf accuracy    <       0.00049957 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.24E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      203.6 secs

     total energy              =     -34.32536979 Ry
     estimated scf accuracy    <       0.00000630 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.87E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      203.7 secs

     total energy              =     -34.32536987 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      203.8 secs

     total energy              =     -34.32537017 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      204.0 secs

     total energy              =     -34.32537020 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.00E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      204.1 secs

     total energy              =     -34.32537021 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      204.2 secs

     total energy              =     -34.32537021 Ry
     estimated scf accuracy    <          9.3E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      204.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1539 -10.5039  -9.4185  -6.2406

     highest occupied level (ev):    -6.2406

!    total energy              =     -34.32537021 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      204.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      204.6 secs

     total energy              =     -34.32542602 Ry
     estimated scf accuracy    <       0.00000296 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      204.7 secs

     total energy              =     -34.32542671 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      204.8 secs

     total energy              =     -34.32542695 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.0 secs

     total energy              =     -34.32542695 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.57E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.1 secs

     total energy              =     -34.32542695 Ry
     estimated scf accuracy    <          8.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1607 -10.5067  -9.4205  -6.2419

     highest occupied level (ev):    -6.2419

!    total energy              =     -34.32542695 Ry
     estimated scf accuracy    <          7.7E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      3.06s CPU      3.10s WALL (      41 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.06s CPU      3.10s WALL (      41 calls)
     calcolo_i    :      0.08s CPU      0.09s WALL (      41 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      205.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.6 secs

     total energy              =     -34.32548080 Ry
     estimated scf accuracy    <       0.00000299 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.7 secs

     total energy              =     -34.32548150 Ry
     estimated scf accuracy    <       0.00000111 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.8 secs

     total energy              =     -34.32548174 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.00E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      205.9 secs

     total energy              =     -34.32548174 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.63E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      206.1 secs

     total energy              =     -34.32548174 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      206.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1676 -10.5095  -9.4226  -6.2432

     highest occupied level (ev):    -6.2432

!    total energy              =     -34.32548174 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   3.99999999999999     
     hartree_curr :      1.49s CPU      1.65s WALL (      41 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.54s CPU      1.54s WALL (      41 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     28.44s CPU     28.63s WALL (     121 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     121 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     121 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     28.67s CPU     28.85s WALL (     122 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     122 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     122 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     28.90s CPU     29.09s WALL (     123 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     123 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     123 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     33.84s CPU     34.63s WALL (      41 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.106130132261E-02  0.126106003592E-02  0.102426482665E-02
center of mass velocity of type   1:  -0.818963895332E-03 -0.137326469687E-02  0.161385727175E-02
center of mass velocity of type   2:   0.102370486916E-03  0.171658087108E-03 -0.201732158968E-03
 STEP          234  1.698057000000000E-002
     charge density from previous step

     total cpu time spent up to now is      207.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.52E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      207.5 secs

     total energy              =     -34.32580349 Ry
     estimated scf accuracy    <       0.00075282 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.41E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      207.6 secs

     total energy              =     -34.32597213 Ry
     estimated scf accuracy    <       0.00033419 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      207.8 secs

     total energy              =     -34.32604082 Ry
     estimated scf accuracy    <       0.00000441 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.51E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      207.9 secs

     total energy              =     -34.32604087 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      208.0 secs

     total energy              =     -34.32604107 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      208.1 secs

     total energy              =     -34.32604109 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      208.3 secs

     total energy              =     -34.32604110 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      208.4 secs

     total energy              =     -34.32604110 Ry
     estimated scf accuracy    <          8.1E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      208.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2662 -10.5491  -9.4528  -6.2616

     highest occupied level (ev):    -6.2616

!    total energy              =     -34.32604110 Ry
     estimated scf accuracy    <          1.5E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      208.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      208.8 secs

     total energy              =     -34.32605848 Ry
     estimated scf accuracy    <       0.00000183 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      208.9 secs

     total energy              =     -34.32605892 Ry
     estimated scf accuracy    <       0.00000061 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.0 secs

     total energy              =     -34.32605905 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.2 secs

     total energy              =     -34.32605905 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.3 secs

     total energy              =     -34.32605905 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2717 -10.5513  -9.4545  -6.2627

     highest occupied level (ev):    -6.2627

!    total energy              =     -34.32605905 Ry
     estimated scf accuracy    <          4.0E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.13s CPU      3.18s WALL (      42 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.13s CPU      3.18s WALL (      42 calls)
     calcolo_i    :      0.08s CPU      0.09s WALL (      42 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      209.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.7 secs

     total energy              =     -34.32607517 Ry
     estimated scf accuracy    <       0.00000184 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      209.9 secs

     total energy              =     -34.32607561 Ry
     estimated scf accuracy    <       0.00000061 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      210.0 secs

     total energy              =     -34.32607575 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      210.1 secs

     total energy              =     -34.32607575 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      210.3 secs

     total energy              =     -34.32607575 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.53E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      210.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2772 -10.5534  -9.4561  -6.2637

     highest occupied level (ev):    -6.2637

!    total energy              =     -34.32607575 Ry
     estimated scf accuracy    <          3.5E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   3.99999999999998     
 check_charge   4.00000000000000     
     hartree_curr :      1.53s CPU      1.69s WALL (      42 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.58s CPU      1.58s WALL (      42 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     29.11s CPU     29.30s WALL (     124 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     124 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     124 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     29.32s CPU     29.51s WALL (     125 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     125 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     125 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     29.53s CPU     29.72s WALL (     126 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     126 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     126 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     34.59s CPU     35.40s WALL (      42 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.114504364318E-02  0.114701622284E-02  0.103871052064E-02
center of mass velocity of type   1:  -0.797548650967E-03 -0.982148008401E-03  0.130379655353E-02
center of mass velocity of type   2:   0.996935813709E-04  0.122768501050E-03 -0.162974569191E-03
 STEP          237  1.719827000000000E-002
     charge density from previous step

     total cpu time spent up to now is      211.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.13E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      211.6 secs

     total energy              =     -34.32602783 Ry
     estimated scf accuracy    <       0.00042671 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.33E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      211.8 secs

     total energy              =     -34.32612194 Ry
     estimated scf accuracy    <       0.00018354 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      211.9 secs

     total energy              =     -34.32615998 Ry
     estimated scf accuracy    <       0.00000279 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      212.0 secs

     total energy              =     -34.32616002 Ry
     estimated scf accuracy    <       0.00000042 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.21E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      212.2 secs

     total energy              =     -34.32616014 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      212.3 secs

     total energy              =     -34.32616015 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      212.4 secs

     total energy              =     -34.32616015 Ry
     estimated scf accuracy    <          9.6E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      212.5 secs

     total energy              =     -34.32616015 Ry
     estimated scf accuracy    <          4.8E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      212.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3522 -10.5814  -9.4797  -6.2776

     highest occupied level (ev):    -6.2776

!    total energy              =     -34.32616015 Ry
     estimated scf accuracy    <          8.7E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      212.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      212.9 secs

     total energy              =     -34.32615643 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.1 secs

     total energy              =     -34.32615664 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.2 secs

     total energy              =     -34.32615670 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.3 secs

     total energy              =     -34.32615670 Ry
     estimated scf accuracy    <          6.3E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.92E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.4 secs

     total energy              =     -34.32615670 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3561 -10.5827  -9.4810  -6.2783

     highest occupied level (ev):    -6.2783

!    total energy              =     -34.32615670 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999998     
     zero_current :      3.20s CPU      3.25s WALL (      43 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.21s CPU      3.25s WALL (      43 calls)
     calcolo_i    :      0.09s CPU      0.09s WALL (      43 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      213.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.9 secs

     total energy              =     -34.32615237 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      214.0 secs

     total energy              =     -34.32615257 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      214.2 secs

     total energy              =     -34.32615264 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      214.3 secs

     total energy              =     -34.32615264 Ry
     estimated scf accuracy    <          6.4E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      214.4 secs

     total energy              =     -34.32615264 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      214.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3599 -10.5841  -9.4822  -6.2791

     highest occupied level (ev):    -6.2791

!    total energy              =     -34.32615264 Ry
     estimated scf accuracy    <          2.6E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   3.99999999999998     
     hartree_curr :      1.56s CPU      1.73s WALL (      43 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.62s CPU      1.62s WALL (      43 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     29.76s CPU     29.95s WALL (     127 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     127 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     127 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     29.99s CPU     30.18s WALL (     128 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     128 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     128 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     30.22s CPU     30.41s WALL (     129 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     129 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     129 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     35.40s CPU     36.23s WALL (      43 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.122930320865E-02  0.110240744651E-02  0.980528502105E-03
center of mass velocity of type   1:  -0.770768044945E-03 -0.532686975974E-03  0.959272235740E-03
center of mass velocity of type   2:   0.963460056181E-04  0.665858719968E-04 -0.119909029467E-03
 STEP          240  1.741597000000000E-002
     charge density from previous step

     total cpu time spent up to now is      215.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      215.8 secs

     total energy              =     -34.32597093 Ry
     estimated scf accuracy    <       0.00017386 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      216.0 secs

     total energy              =     -34.32600669 Ry
     estimated scf accuracy    <       0.00006899 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.62E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      216.1 secs

     total energy              =     -34.32602138 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      216.2 secs

     total energy              =     -34.32602143 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      216.3 secs

     total energy              =     -34.32602148 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.24E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      216.5 secs

     total energy              =     -34.32602149 Ry
     estimated scf accuracy    <          3.8E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.69E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      216.6 secs

     total energy              =     -34.32602149 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      216.8 secs

     total energy              =     -34.32602149 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      216.9 secs

     total energy              =     -34.32602149 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      217.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4074 -10.5991  -9.4987  -6.2879

     highest occupied level (ev):    -6.2879

!    total energy              =     -34.32602149 Ry
     estimated scf accuracy    <          5.3E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      217.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.38E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      217.3 secs

     total energy              =     -34.32601099 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      217.4 secs

     total energy              =     -34.32601105 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      217.5 secs

     total energy              =     -34.32601108 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.45E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      217.7 secs

     total energy              =     -34.32601108 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.91E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      217.8 secs

     total energy              =     -34.32601108 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      217.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4095 -10.5997  -9.4995  -6.2883

     highest occupied level (ev):    -6.2883

!    total energy              =     -34.32601108 Ry
     estimated scf accuracy    <          2.6E-13 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      3.28s CPU      3.33s WALL (      44 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.28s CPU      3.33s WALL (      44 calls)
     calcolo_i    :      0.09s CPU      0.09s WALL (      44 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      218.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.35E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      218.3 secs

     total energy              =     -34.32600041 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      218.4 secs

     total energy              =     -34.32600047 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      218.5 secs

     total energy              =     -34.32600050 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.53E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      218.7 secs

     total energy              =     -34.32600050 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      218.8 secs

     total energy              =     -34.32600050 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.16E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      218.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4115 -10.6002  -9.5003  -6.2887

     highest occupied level (ev):    -6.2887

!    total energy              =     -34.32600050 Ry
     estimated scf accuracy    <          3.7E-13 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      1.60s CPU      1.76s WALL (      44 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.65s CPU      1.66s WALL (      44 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     30.45s CPU     30.65s WALL (     130 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     130 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     130 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     30.69s CPU     30.89s WALL (     131 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     131 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     131 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     30.91s CPU     31.11s WALL (     132 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     132 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     132 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     36.21s CPU     37.06s WALL (      44 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.130611684634E-02  0.112402589900E-02  0.867394497291E-03
center of mass velocity of type   1:  -0.739320656944E-03 -0.416641193416E-04  0.594545534448E-03
center of mass velocity of type   2:   0.924150821180E-04  0.520801491770E-05 -0.743181918060E-04
 STEP          243  1.763367000000000E-002
     charge density from previous step

     total cpu time spent up to now is      220.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.21E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      220.2 secs

     total energy              =     -34.32583017 Ry
     estimated scf accuracy    <       0.00003700 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.62E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      220.4 secs

     total energy              =     -34.32583453 Ry
     estimated scf accuracy    <       0.00000909 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      220.5 secs

     total energy              =     -34.32583664 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      220.6 secs

     total energy              =     -34.32583677 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      220.8 secs

     total energy              =     -34.32583679 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      220.9 secs

     total energy              =     -34.32583679 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      221.0 secs

     total energy              =     -34.32583679 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      221.2 secs

     total energy              =     -34.32583679 Ry
     estimated scf accuracy    <          5.0E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.30E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      221.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4291 -10.6016  -9.5093  -6.2920

     highest occupied level (ev):    -6.2920

!    total energy              =     -34.32583679 Ry
     estimated scf accuracy    <          1.8E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      221.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.43E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      221.6 secs

     total energy              =     -34.32582757 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.03E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      221.7 secs

     total energy              =     -34.32582757 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      221.8 secs

     total energy              =     -34.32582757 Ry
     estimated scf accuracy    <          5.7E-11 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.08E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      221.9 secs

     total energy              =     -34.32582757 Ry
     estimated scf accuracy    <          2.0E-11 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      222.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4292 -10.6013  -9.5096  -6.2920

     highest occupied level (ev):    -6.2920

!    total energy              =     -34.32582757 Ry
     estimated scf accuracy    <          2.8E-12 Ry

     convergence has been achieved in   5 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      3.35s CPU      3.40s WALL (      45 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.36s CPU      3.41s WALL (      45 calls)
     calcolo_i    :      0.09s CPU      0.09s WALL (      45 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      222.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.43E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      222.4 secs

     total energy              =     -34.32581835 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.04E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      222.5 secs

     total energy              =     -34.32581835 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.96E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      222.7 secs

     total energy              =     -34.32581835 Ry
     estimated scf accuracy    <          5.5E-11 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.87E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      222.8 secs

     total energy              =     -34.32581835 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      222.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4294 -10.6009  -9.5100  -6.2920

     highest occupied level (ev):    -6.2920

!    total energy              =     -34.32581835 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in   5 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
     hartree_curr :      1.63s CPU      1.80s WALL (      45 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.69s CPU      1.70s WALL (      45 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     31.15s CPU     31.36s WALL (     133 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     133 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     133 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     31.38s CPU     31.59s WALL (     134 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     134 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     134 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     31.61s CPU     31.82s WALL (     135 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     135 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     135 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     37.04s CPU     37.91s WALL (      45 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.137707723393E-02  0.115141279208E-02  0.746311594716E-03
center of mass velocity of type   1:  -0.703922021320E-03  0.470763959947E-03  0.225284573565E-03
center of mass velocity of type   2:   0.879902526650E-04 -0.588454949934E-04 -0.281605716957E-04
 STEP          246  1.785137000000000E-002
     charge density from previous step

     total cpu time spent up to now is      224.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.06E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      224.3 secs

     total energy              =     -34.32568035 Ry
     estimated scf accuracy    <       0.00003508 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      224.4 secs

     total energy              =     -34.32568432 Ry
     estimated scf accuracy    <       0.00000916 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      224.5 secs

     total energy              =     -34.32568642 Ry
     estimated scf accuracy    <       0.00000115 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      224.6 secs

     total energy              =     -34.32568654 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      224.8 secs

     total energy              =     -34.32568656 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      224.9 secs

     total energy              =     -34.32568656 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      225.1 secs

     total energy              =     -34.32568656 Ry
     estimated scf accuracy    <          4.6E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.78E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      225.2 secs

     total energy              =     -34.32568656 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      225.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4162 -10.5887  -9.5114  -6.2898

     highest occupied level (ev):    -6.2898

!    total energy              =     -34.32568656 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      225.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.44E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      225.6 secs

     total energy              =     -34.32567851 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      225.7 secs

     total energy              =     -34.32567857 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      225.8 secs

     total energy              =     -34.32567860 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      226.0 secs

     total energy              =     -34.32567860 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      226.1 secs

     total energy              =     -34.32567860 Ry
     estimated scf accuracy    <          4.2E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.27E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      226.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4145 -10.5875  -9.5112  -6.2894

     highest occupied level (ev):    -6.2894

!    total energy              =     -34.32567860 Ry
     estimated scf accuracy    <          3.0E-13 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      3.43s CPU      3.48s WALL (      46 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.43s CPU      3.48s WALL (      46 calls)
     calcolo_i    :      0.09s CPU      0.10s WALL (      46 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      226.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.42E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      226.6 secs

     total energy              =     -34.32567039 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      226.7 secs

     total energy              =     -34.32567045 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      226.8 secs

     total energy              =     -34.32567048 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      227.0 secs

     total energy              =     -34.32567048 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.93E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      227.1 secs

     total energy              =     -34.32567048 Ry
     estimated scf accuracy    <          4.3E-11 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.44E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      227.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.4127 -10.5863  -9.5111  -6.2891

     highest occupied level (ev):    -6.2891

!    total energy              =     -34.32567048 Ry
     estimated scf accuracy    <          3.1E-13 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999998     
 check_charge   3.99999999999999     
     hartree_curr :      1.66s CPU      1.84s WALL (      46 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.73s CPU      1.73s WALL (      46 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     31.82s CPU     32.03s WALL (     136 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     136 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     136 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     32.04s CPU     32.24s WALL (     137 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     137 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     137 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     32.26s CPU     32.47s WALL (     138 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     138 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     138 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     37.80s CPU     38.69s WALL (      46 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.143140962534E-02  0.118608914001E-02  0.635382241239E-03
center of mass velocity of type   1:  -0.665396830933E-03  0.982830623021E-03 -0.132226359165E-03
center of mass velocity of type   2:   0.831746038666E-04 -0.122853827878E-03  0.165282948956E-04
 STEP          249  1.806907000000000E-002
     charge density from previous step

     total cpu time spent up to now is      228.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.26E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      228.5 secs

     total energy              =     -34.32545589 Ry
     estimated scf accuracy    <       0.00016637 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      228.6 secs

     total energy              =     -34.32549043 Ry
     estimated scf accuracy    <       0.00006876 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      228.7 secs

     total energy              =     -34.32550476 Ry
     estimated scf accuracy    <       0.00000149 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      228.9 secs

     total energy              =     -34.32550480 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.0 secs

     total energy              =     -34.32550484 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.1 secs

     total energy              =     -34.32550485 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      229.3 secs

     total energy              =     -34.32550485 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      229.4 secs

     total energy              =     -34.32550485 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.28E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3700 -10.5609  -9.5049  -6.2814

     highest occupied level (ev):    -6.2814

!    total energy              =     -34.32550485 Ry
     estimated scf accuracy    <          1.6E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      229.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.8 secs

     total energy              =     -34.32549016 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.9 secs

     total energy              =     -34.32549036 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.61E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.0 secs

     total energy              =     -34.32549043 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.2 secs

     total energy              =     -34.32549043 Ry
     estimated scf accuracy    <          6.5E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.18E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.3 secs

     total energy              =     -34.32549043 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3664 -10.5589  -9.5043  -6.2808

     highest occupied level (ev):    -6.2808

!    total energy              =     -34.32549043 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.50s CPU      3.56s WALL (      47 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.50s CPU      3.56s WALL (      47 calls)
     calcolo_i    :      0.09s CPU      0.10s WALL (      47 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      230.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.7 secs

     total energy              =     -34.32547515 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      230.9 secs

     total energy              =     -34.32547535 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      231.0 secs

     total energy              =     -34.32547541 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      231.1 secs

     total energy              =     -34.32547541 Ry
     estimated scf accuracy    <          6.6E-10 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.20E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      231.3 secs

     total energy              =     -34.32547542 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      231.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.3629 -10.5569  -9.5037  -6.2801

     highest occupied level (ev):    -6.2801

!    total energy              =     -34.32547542 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.70s CPU      1.88s WALL (      47 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.77s CPU      1.77s WALL (      47 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     32.51s CPU     32.72s WALL (     139 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     139 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     139 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     32.74s CPU     32.96s WALL (     140 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     140 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     140 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     32.98s CPU     33.20s WALL (     141 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     141 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     141 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     38.64s CPU     39.55s WALL (      47 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.146761332579E-02  0.118900440822E-02  0.569215677244E-03
center of mass velocity of type   1:  -0.624871592069E-03  0.147279818739E-02 -0.462594369623E-03
center of mass velocity of type   2:   0.781089490086E-04 -0.184099773424E-03  0.578242962029E-04
 STEP          252  1.828677000000000E-002
     charge density from previous step

     total cpu time spent up to now is      232.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.04E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      232.7 secs

     total energy              =     -34.32497360 Ry
     estimated scf accuracy    <       0.00040783 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      232.8 secs

     total energy              =     -34.32506467 Ry
     estimated scf accuracy    <       0.00018146 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      233.0 secs

     total energy              =     -34.32510155 Ry
     estimated scf accuracy    <       0.00000249 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.11E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      233.1 secs

     total energy              =     -34.32510158 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      233.2 secs

     total energy              =     -34.32510169 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.22E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      233.4 secs

     total energy              =     -34.32510170 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      233.5 secs

     total energy              =     -34.32510170 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      233.6 secs

     total energy              =     -34.32510170 Ry
     estimated scf accuracy    <          3.4E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      233.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2932 -10.5195  -9.4904  -6.2674

     highest occupied level (ev):    -6.2674

!    total energy              =     -34.32510170 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      233.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.0 secs

     total energy              =     -34.32506699 Ry
     estimated scf accuracy    <       0.00000178 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.1 secs

     total energy              =     -34.32506741 Ry
     estimated scf accuracy    <       0.00000060 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.3 secs

     total energy              =     -34.32506754 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.4 secs

     total energy              =     -34.32506754 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.5 secs

     total energy              =     -34.32506754 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      234.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2881 -10.5169  -9.4893  -6.2665

     highest occupied level (ev):    -6.2665

!    total energy              =     -34.32506754 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.58s CPU      3.63s WALL (      48 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.58s CPU      3.63s WALL (      48 calls)
     calcolo_i    :      0.10s CPU      0.10s WALL (      48 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      234.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.0 secs

     total energy              =     -34.32503166 Ry
     estimated scf accuracy    <       0.00000179 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.1 secs

     total energy              =     -34.32503208 Ry
     estimated scf accuracy    <       0.00000061 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.2 secs

     total energy              =     -34.32503221 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.4 secs

     total energy              =     -34.32503221 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.5 secs

     total energy              =     -34.32503221 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.2830 -10.5142  -9.4883  -6.2656

     highest occupied level (ev):    -6.2656

!    total energy              =     -34.32503221 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000002     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.74s CPU      1.92s WALL (      48 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.80s CPU      1.81s WALL (      48 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     33.20s CPU     33.42s WALL (     142 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     142 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     142 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     33.43s CPU     33.64s WALL (     143 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     143 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     143 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     33.65s CPU     33.87s WALL (     144 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     144 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     144 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     39.43s CPU     40.35s WALL (      48 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.148348336923E-02  0.114261202610E-02  0.565135083595E-03
center of mass velocity of type   1:  -0.583663173509E-03  0.192079622038E-02 -0.753035009722E-03
center of mass velocity of type   2:   0.729578966886E-04 -0.240099527548E-03  0.941293762152E-04
 STEP          255  1.850447000000000E-002
     charge density from previous step

     total cpu time spent up to now is      236.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.31E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      236.9 secs

     total energy              =     -34.32398560 Ry
     estimated scf accuracy    <       0.00071563 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.95E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.0 secs

     total energy              =     -34.32414820 Ry
     estimated scf accuracy    <       0.00032840 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.2 secs

     total energy              =     -34.32421438 Ry
     estimated scf accuracy    <       0.00000384 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.3 secs

     total energy              =     -34.32421443 Ry
     estimated scf accuracy    <       0.00000072 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.4 secs

     total energy              =     -34.32421461 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.5 secs

     total energy              =     -34.32421463 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      237.7 secs

     total energy              =     -34.32421463 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      237.8 secs

     total energy              =     -34.32421463 Ry
     estimated scf accuracy    <          4.8E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.00E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      237.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1904 -10.4665  -9.4682  -6.2485

     highest occupied level (ev):    -6.2485

!    total energy              =     -34.32421463 Ry
     estimated scf accuracy    <          1.5E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      238.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.2 secs

     total energy              =     -34.32414445 Ry
     estimated scf accuracy    <       0.00000282 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.3 secs

     total energy              =     -34.32414510 Ry
     estimated scf accuracy    <       0.00000105 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.5 secs

     total energy              =     -34.32414533 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.6 secs

     total energy              =     -34.32414533 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.7 secs

     total energy              =     -34.32414533 Ry
     estimated scf accuracy    <          7.2E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.06E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      238.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1840 -10.4632  -9.4668  -6.2473

     highest occupied level (ev):    -6.2473

!    total energy              =     -34.32414533 Ry
     estimated scf accuracy    <          7.5E-12 Ry

     convergence has been achieved in   6 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.65s CPU      3.71s WALL (      49 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.65s CPU      3.71s WALL (      49 calls)
     calcolo_i    :      0.10s CPU      0.10s WALL (      49 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      239.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.1 secs

     total energy              =     -34.32407335 Ry
     estimated scf accuracy    <       0.00000284 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.3 secs

     total energy              =     -34.32407401 Ry
     estimated scf accuracy    <       0.00000106 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.4 secs

     total energy              =     -34.32407424 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.5 secs

     total energy              =     -34.32407424 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.7 secs

     total energy              =     -34.32407424 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.19E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      239.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.1776 -10.4600  -9.4653  -6.2462

     highest occupied level (ev):    -6.2462

!    total energy              =     -34.32407424 Ry
     estimated scf accuracy    <          7.7E-12 Ry

     convergence has been achieved in   6 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999998     
 check_charge   4.00000000000000     
     hartree_curr :      1.77s CPU      1.96s WALL (      49 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.84s CPU      1.85s WALL (      49 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     33.88s CPU     34.10s WALL (     145 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     145 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     145 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     34.10s CPU     34.32s WALL (     146 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     146 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     146 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     34.33s CPU     34.55s WALL (     147 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     147 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     147 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     40.23s CPU     41.17s WALL (      49 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.148070598852E-02  0.101736797609E-02  0.640314250130E-03
center of mass velocity of type   1:  -0.543013642897E-03  0.231024337564E-02 -0.994089762267E-03
center of mass velocity of type   2:   0.678767053622E-04 -0.288780421956E-03  0.124261220283E-03
 STEP          258  1.872216000000000E-002
     charge density from previous step

     total cpu time spent up to now is      240.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.66E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.1 secs

     total energy              =     -34.32223684 Ry
     estimated scf accuracy    <       0.00104093 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.2 secs

     total energy              =     -34.32247403 Ry
     estimated scf accuracy    <       0.00048878 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.11E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.4 secs

     total energy              =     -34.32257210 Ry
     estimated scf accuracy    <       0.00000536 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.69E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.5 secs

     total energy              =     -34.32257215 Ry
     estimated scf accuracy    <       0.00000111 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.6 secs

     total energy              =     -34.32257244 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      241.7 secs

     total energy              =     -34.32257247 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.08E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      241.9 secs

     total energy              =     -34.32257247 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.08E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      242.0 secs

     total energy              =     -34.32257247 Ry
     estimated scf accuracy    <          7.8E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.77E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      242.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0668 -10.4040  -9.4391  -6.2256

     highest occupied level (ev):    -6.2256

!    total energy              =     -34.32257247 Ry
     estimated scf accuracy    <          6.3E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      242.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      242.4 secs

     total energy              =     -34.32245274 Ry
     estimated scf accuracy    <       0.00000398 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.98E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      242.5 secs

     total energy              =     -34.32245363 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      242.6 secs

     total energy              =     -34.32245398 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      242.8 secs

     total energy              =     -34.32245398 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      242.9 secs

     total energy              =     -34.32245398 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      243.0 secs

     total energy              =     -34.32245398 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      243.2 secs

     total energy              =     -34.32245398 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      243.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0594 -10.4002  -9.4373  -6.2242

     highest occupied level (ev):    -6.2242

!    total energy              =     -34.32245398 Ry
     estimated scf accuracy    <          5.6E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.72s CPU      3.78s WALL (      50 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.73s CPU      3.78s WALL (      50 calls)
     calcolo_i    :      0.10s CPU      0.11s WALL (      50 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      243.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      243.6 secs

     total energy              =     -34.32233193 Ry
     estimated scf accuracy    <       0.00000398 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      243.8 secs

     total energy              =     -34.32233283 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      243.9 secs

     total energy              =     -34.32233317 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      244.0 secs

     total energy              =     -34.32233317 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.14E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      244.2 secs

     total energy              =     -34.32233318 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      244.3 secs

     total energy              =     -34.32233318 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      244.4 secs

     total energy              =     -34.32233318 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      244.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -24.0521 -10.3965  -9.4355  -6.2228

     highest occupied level (ev):    -6.2228

!    total energy              =     -34.32233318 Ry
     estimated scf accuracy    <          5.7E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
     hartree_curr :      1.81s CPU      2.00s WALL (      50 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.88s CPU      1.88s WALL (      50 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     34.57s CPU     34.79s WALL (     148 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     148 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     148 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     34.81s CPU     35.04s WALL (     149 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     149 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     149 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     35.06s CPU     35.29s WALL (     150 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     150 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     150 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     41.07s CPU     42.03s WALL (      50 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.146618052166E-02  0.788937203592E-03  0.799237616290E-03
center of mass velocity of type   1:  -0.504147926548E-03  0.262865682950E-02 -0.117994093063E-02
center of mass velocity of type   2:   0.630184908185E-04 -0.328582103687E-03  0.147492616329E-03
 STEP          261  1.893986000000000E-002
     charge density from previous step

     total cpu time spent up to now is      245.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.77E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      245.9 secs

     total energy              =     -34.31952073 Ry
     estimated scf accuracy    <       0.00133801 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      246.0 secs

     total energy              =     -34.31982458 Ry
     estimated scf accuracy    <       0.00064172 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.02E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      246.2 secs

     total energy              =     -34.31995297 Ry
     estimated scf accuracy    <       0.00000685 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.57E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      246.3 secs

     total energy              =     -34.31995303 Ry
     estimated scf accuracy    <       0.00000154 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      246.4 secs

     total energy              =     -34.31995343 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      246.5 secs

     total energy              =     -34.31995346 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      246.7 secs

     total energy              =     -34.31995347 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.94E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      246.8 secs

     total energy              =     -34.31995347 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      247.0 secs

     total energy              =     -34.31995347 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      247.1 secs

     total energy              =     -34.31995347 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      247.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9284 -10.3344  -9.4040  -6.1996

     highest occupied level (ev):    -6.1996

!    total energy              =     -34.31995347 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      247.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      247.5 secs

     total energy              =     -34.31977436 Ry
     estimated scf accuracy    <       0.00000489 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.11E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      247.6 secs

     total energy              =     -34.31977546 Ry
     estimated scf accuracy    <       0.00000206 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      247.7 secs

     total energy              =     -34.31977589 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.46E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      247.9 secs

     total energy              =     -34.31977590 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      248.0 secs

     total energy              =     -34.31977590 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      248.1 secs

     total energy              =     -34.31977590 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.51E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      248.3 secs

     total energy              =     -34.31977590 Ry
     estimated scf accuracy    <          2.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      248.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9204 -10.3303  -9.4018  -6.1981

     highest occupied level (ev):    -6.1981

!    total energy              =     -34.31977590 Ry
     estimated scf accuracy    <          8.2E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      3.80s CPU      3.86s WALL (      51 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.80s CPU      3.86s WALL (      51 calls)
     calcolo_i    :      0.10s CPU      0.11s WALL (      51 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      248.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      248.7 secs

     total energy              =     -34.31959411 Ry
     estimated scf accuracy    <       0.00000485 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      248.8 secs

     total energy              =     -34.31959519 Ry
     estimated scf accuracy    <       0.00000203 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      249.0 secs

     total energy              =     -34.31959562 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.51E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      249.1 secs

     total energy              =     -34.31959563 Ry
     estimated scf accuracy    <          5.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.77E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      249.2 secs

     total energy              =     -34.31959563 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      249.4 secs

     total energy              =     -34.31959563 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      249.5 secs

     total energy              =     -34.31959563 Ry
     estimated scf accuracy    <          2.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      249.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.9124 -10.3263  -9.3997  -6.1966

     highest occupied level (ev):    -6.1966

!    total energy              =     -34.31959563 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.84s CPU      2.04s WALL (      51 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.91s CPU      1.92s WALL (      51 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     35.29s CPU     35.52s WALL (     151 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     151 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     151 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     35.52s CPU     35.75s WALL (     152 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     152 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     152 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     35.74s CPU     35.97s WALL (     153 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     153 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     153 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     41.87s CPU     42.85s WALL (      51 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.144089188077E-02  0.483442007757E-03  0.101789194677E-02
center of mass velocity of type   1:  -0.468344193751E-03  0.286817394544E-02 -0.130839320402E-02
center of mass velocity of type   2:   0.585430242188E-04 -0.358521743180E-03  0.163549150503E-03
 STEP          264  1.915756000000000E-002
     charge density from previous step

     total cpu time spent up to now is      250.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.14E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      250.9 secs

     total energy              =     -34.31571535 Ry
     estimated scf accuracy    <       0.00157422 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.1 secs

     total energy              =     -34.31607040 Ry
     estimated scf accuracy    <       0.00077150 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.64E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.2 secs

     total energy              =     -34.31622438 Ry
     estimated scf accuracy    <       0.00000816 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.3 secs

     total energy              =     -34.31622444 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.5 secs

     total energy              =     -34.31622496 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.6 secs

     total energy              =     -34.31622500 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.25E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      251.7 secs

     total energy              =     -34.31622501 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.41E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      251.9 secs

     total energy              =     -34.31622501 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      252.0 secs

     total energy              =     -34.31622501 Ry
     estimated scf accuracy    <          4.3E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.32E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      252.1 secs

     total energy              =     -34.31622501 Ry
     estimated scf accuracy    <          3.9E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.87E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      252.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7808 -10.2601  -9.3636  -6.1716

     highest occupied level (ev):    -6.1716

!    total energy              =     -34.31622501 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      252.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      252.5 secs

     total energy              =     -34.31598238 Ry
     estimated scf accuracy    <       0.00000553 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      252.6 secs

     total energy              =     -34.31598361 Ry
     estimated scf accuracy    <       0.00000236 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      252.8 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.21E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      252.9 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          6.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.43E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      253.0 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      253.2 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          3.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.75E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      253.3 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.27E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      253.4 secs

     total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      253.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7725 -10.2559  -9.3613  -6.1700

     highest occupied level (ev):    -6.1700

!    total energy              =     -34.31598411 Ry
     estimated scf accuracy    <          3.1E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      3.87s CPU      3.93s WALL (      52 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.87s CPU      3.93s WALL (      52 calls)
     calcolo_i    :      0.10s CPU      0.11s WALL (      52 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      253.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      253.9 secs

     total energy              =     -34.31573861 Ry
     estimated scf accuracy    <       0.00000550 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.0 secs

     total energy              =     -34.31573983 Ry
     estimated scf accuracy    <       0.00000235 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.1 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.25E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.3 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          6.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.40E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.4 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.5 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          3.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.86E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      254.7 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.32E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      254.8 secs

     total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      254.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.7641 -10.2517  -9.3589  -6.1684

     highest occupied level (ev):    -6.1684

!    total energy              =     -34.31574033 Ry
     estimated scf accuracy    <          3.0E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      1.88s CPU      2.08s WALL (      52 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.95s CPU      1.96s WALL (      52 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     35.99s CPU     36.22s WALL (     154 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     154 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     154 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     36.23s CPU     36.47s WALL (     155 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     155 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     155 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     36.48s CPU     36.71s WALL (     156 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     156 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     156 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     42.73s CPU     43.73s WALL (      52 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.140463284367E-02  0.154338316849E-03  0.125895931842E-02
center of mass velocity of type   1:  -0.436762758184E-03  0.302533834627E-02 -0.138028455431E-02
center of mass velocity of type   2:   0.545953447731E-04 -0.378167293283E-03  0.172535569289E-03
 STEP          267  1.937526000000000E-002
     charge density from previous step

     total cpu time spent up to now is      256.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.24E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.3 secs

     total energy              =     -34.31080053 Ry
     estimated scf accuracy    <       0.00172987 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.4 secs

     total energy              =     -34.31118709 Ry
     estimated scf accuracy    <       0.00086673 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.5 secs

     total energy              =     -34.31135971 Ry
     estimated scf accuracy    <       0.00000917 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.7 secs

     total energy              =     -34.31135976 Ry
     estimated scf accuracy    <       0.00000237 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.8 secs

     total energy              =     -34.31136039 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      256.9 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          9.7E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      257.1 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.72E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      257.2 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      257.4 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      257.5 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          5.0E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.24E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      257.6 secs

     total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration # 12     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      257.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6293 -10.1837  -9.3191  -6.1425

     highest occupied level (ev):    -6.1425

!    total energy              =     -34.31136044 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in  12 iterations
     charge density from previous step

     total cpu time spent up to now is      257.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      258.0 secs

     total energy              =     -34.31105609 Ry
     estimated scf accuracy    <       0.00000588 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.35E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      258.1 secs

     total energy              =     -34.31105738 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      258.2 secs

     total energy              =     -34.31105792 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.76E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      258.4 secs

     total energy              =     -34.31105792 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.81E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      258.5 secs

     total energy              =     -34.31105793 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      258.6 secs

     total energy              =     -34.31105793 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.12E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      258.8 secs

     total energy              =     -34.31105793 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      258.9 secs

     total energy              =     -34.31105793 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      259.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6209 -10.1794  -9.3165  -6.1409

     highest occupied level (ev):    -6.1409

!    total energy              =     -34.31105793 Ry
     estimated scf accuracy    <          5.2E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      3.95s CPU      4.01s WALL (      53 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      3.95s CPU      4.01s WALL (      53 calls)
     calcolo_i    :      0.11s CPU      0.11s WALL (      53 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      259.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      259.4 secs

     total energy              =     -34.31075068 Ry
     estimated scf accuracy    <       0.00000585 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      259.5 secs

     total energy              =     -34.31075196 Ry
     estimated scf accuracy    <       0.00000254 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      259.6 secs

     total energy              =     -34.31075250 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.80E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      259.8 secs

     total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.77E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      259.9 secs

     total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      260.0 secs

     total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          5.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      260.2 secs

     total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      260.3 secs

     total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      260.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.6125 -10.1751  -9.3139  -6.1392

     highest occupied level (ev):    -6.1392

!    total energy              =     -34.31075251 Ry
     estimated scf accuracy    <          4.7E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      1.92s CPU      2.12s WALL (      53 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.99s CPU      2.00s WALL (      53 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     36.71s CPU     36.95s WALL (     157 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     157 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     157 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     36.94s CPU     37.18s WALL (     158 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     158 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     158 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     37.17s CPU     37.41s WALL (     159 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     159 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     159 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     43.54s CPU     44.56s WALL (      53 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.136676471461E-02 -0.219180928025E-03  0.152183625108E-02
center of mass velocity of type   1:  -0.410280091082E-03  0.310040461019E-02 -0.139877042353E-02
center of mass velocity of type   2:   0.512850113852E-04 -0.387550576274E-03  0.174846302941E-03
 STEP          270  1.959296000000000E-002
     charge density from previous step

     total cpu time spent up to now is      261.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.27E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      261.8 secs

     total energy              =     -34.30485417 Ry
     estimated scf accuracy    <       0.00179841 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      261.9 secs

     total energy              =     -34.30525152 Ry
     estimated scf accuracy    <       0.00092122 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      262.0 secs

     total energy              =     -34.30543426 Ry
     estimated scf accuracy    <       0.00001000 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      262.1 secs

     total energy              =     -34.30543475 Ry
     estimated scf accuracy    <       0.00000272 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      262.3 secs

     total energy              =     -34.30543544 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      262.4 secs

     total energy              =     -34.30543548 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      262.6 secs

     total energy              =     -34.30543549 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      262.7 secs

     total energy              =     -34.30543549 Ry
     estimated scf accuracy    <          6.0E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.55E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      262.8 secs

     total energy              =     -34.30543549 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      263.0 secs

     total energy              =     -34.30543549 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      263.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4785 -10.1072  -9.2713  -6.1131

     highest occupied level (ev):    -6.1131

!    total energy              =     -34.30543549 Ry
     estimated scf accuracy    <          1.2E-13 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      263.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      263.4 secs

     total energy              =     -34.30507642 Ry
     estimated scf accuracy    <       0.00000594 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      263.5 secs

     total energy              =     -34.30507771 Ry
     estimated scf accuracy    <       0.00000262 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.27E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      263.6 secs

     total energy              =     -34.30507827 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.10E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      263.7 secs

     total energy              =     -34.30507827 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      263.9 secs

     total energy              =     -34.30507827 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      264.0 secs

     total energy              =     -34.30507827 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      264.2 secs

     total energy              =     -34.30507827 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      264.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4702 -10.1030  -9.2686  -6.1115

     highest occupied level (ev):    -6.1115

!    total energy              =     -34.30507827 Ry
     estimated scf accuracy    <          6.5E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      4.02s CPU      4.08s WALL (      54 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.02s CPU      4.08s WALL (      54 calls)
     calcolo_i    :      0.11s CPU      0.11s WALL (      54 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      264.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      264.6 secs

     total energy              =     -34.30471646 Ry
     estimated scf accuracy    <       0.00000591 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.39E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      264.8 secs

     total energy              =     -34.30471774 Ry
     estimated scf accuracy    <       0.00000260 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.25E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      264.9 secs

     total energy              =     -34.30471830 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.15E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      265.0 secs

     total energy              =     -34.30471830 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      265.2 secs

     total energy              =     -34.30471830 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      265.3 secs

     total energy              =     -34.30471830 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      265.5 secs

     total energy              =     -34.30471830 Ry
     estimated scf accuracy    <          5.9E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      265.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.4619 -10.0988  -9.2658  -6.1099

     highest occupied level (ev):    -6.1099

!    total energy              =     -34.30471830 Ry
     estimated scf accuracy    <          7.4E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
     hartree_curr :      1.95s CPU      2.16s WALL (      54 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.03s CPU      2.03s WALL (      54 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     37.40s CPU     37.64s WALL (     160 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     160 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     160 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     37.63s CPU     37.88s WALL (     161 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     161 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     161 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     37.87s CPU     38.12s WALL (     162 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     162 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     162 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     44.37s CPU     45.40s WALL (      54 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.132949617679E-02 -0.605525360446E-03  0.178214996060E-02
center of mass velocity of type   1:  -0.389480554673E-03  0.309671880380E-02 -0.136861062609E-02
center of mass velocity of type   2:   0.486850693341E-04 -0.387089850475E-03  0.171076328261E-03
 STEP          273  1.981066000000000E-002
     charge density from previous step

     total cpu time spent up to now is      266.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      266.9 secs

     total energy              =     -34.29803420 Ry
     estimated scf accuracy    <       0.00178498 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.0 secs

     total energy              =     -34.29842351 Ry
     estimated scf accuracy    <       0.00093453 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.2 secs

     total energy              =     -34.29860859 Ry
     estimated scf accuracy    <       0.00001025 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.3 secs

     total energy              =     -34.29860908 Ry
     estimated scf accuracy    <       0.00000298 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.4 secs

     total energy              =     -34.29860983 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.6 secs

     total energy              =     -34.29860987 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.60E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      267.7 secs

     total energy              =     -34.29860988 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      267.8 secs

     total energy              =     -34.29860988 Ry
     estimated scf accuracy    <          4.2E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.29E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      268.0 secs

     total energy              =     -34.29860988 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      268.1 secs

     total energy              =     -34.29860988 Ry
     estimated scf accuracy    <          7.0E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.76E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      268.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.3320 -10.0326  -9.2212  -6.0842

     highest occupied level (ev):    -6.0842

!    total energy              =     -34.29860988 Ry
     estimated scf accuracy    <          1.6E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      268.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      268.5 secs

     total energy              =     -34.29820705 Ry
     estimated scf accuracy    <       0.00000575 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.19E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      268.6 secs

     total energy              =     -34.29820829 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      268.8 secs

     total energy              =     -34.29820884 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.18E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      268.9 secs

     total energy              =     -34.29820884 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      269.0 secs

     total energy              =     -34.29820884 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      269.2 secs

     total energy              =     -34.29820884 Ry
     estimated scf accuracy    <          2.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      269.3 secs

     total energy              =     -34.29820884 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      269.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.3240 -10.0285  -9.2183  -6.0826

     highest occupied level (ev):    -6.0826

!    total energy              =     -34.29820884 Ry
     estimated scf accuracy    <          7.4E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      4.09s CPU      4.16s WALL (      55 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.10s CPU      4.16s WALL (      55 calls)
     calcolo_i    :      0.11s CPU      0.12s WALL (      55 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      269.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      269.8 secs

     total energy              =     -34.29780352 Ry
     estimated scf accuracy    <       0.00000573 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.16E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      269.9 secs

     total energy              =     -34.29780475 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      270.0 secs

     total energy              =     -34.29780529 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.21E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      270.2 secs

     total energy              =     -34.29780529 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      270.3 secs

     total energy              =     -34.29780530 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      270.4 secs

     total energy              =     -34.29780530 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      270.6 secs

     total energy              =     -34.29780530 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      270.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.3161 -10.0245  -9.2155  -6.0811

     highest occupied level (ev):    -6.0811

!    total energy              =     -34.29780530 Ry
     estimated scf accuracy    <          7.4E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      1.99s CPU      2.20s WALL (      55 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.06s CPU      2.07s WALL (      55 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     38.12s CPU     38.37s WALL (     163 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     163 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     163 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     38.36s CPU     38.61s WALL (     164 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     164 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     164 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     38.61s CPU     38.86s WALL (     165 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     165 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     165 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     45.22s CPU     46.27s WALL (      55 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.129488989628E-02 -0.978081148252E-03  0.201991157642E-02
center of mass velocity of type   1:  -0.374689008944E-03  0.301984700457E-02 -0.129548206090E-02
center of mass velocity of type   2:   0.468361261179E-04 -0.377480875571E-03  0.161935257612E-03
 STEP          276  2.002836000000000E-002
     charge density from previous step

     total cpu time spent up to now is      271.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.18E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.1 secs

     total energy              =     -34.29055498 Ry
     estimated scf accuracy    <       0.00170220 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.2 secs

     total energy              =     -34.29092094 Ry
     estimated scf accuracy    <       0.00091040 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.3 secs

     total energy              =     -34.29110098 Ry
     estimated scf accuracy    <       0.00001010 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.5 secs

     total energy              =     -34.29110145 Ry
     estimated scf accuracy    <       0.00000314 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.6 secs

     total energy              =     -34.29110223 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      272.7 secs

     total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          7.4E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.23E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      272.9 secs

     total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      273.0 secs

     total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      273.2 secs

     total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      273.3 secs

     total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          4.7E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.89E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      273.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1926  -9.9615  -9.1696  -6.0564

     highest occupied level (ev):    -6.0564

!    total energy              =     -34.29110228 Ry
     estimated scf accuracy    <          3.6E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      273.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      273.7 secs

     total energy              =     -34.29066911 Ry
     estimated scf accuracy    <       0.00000537 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.71E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      273.8 secs

     total energy              =     -34.29067025 Ry
     estimated scf accuracy    <       0.00000244 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      273.9 secs

     total energy              =     -34.29067077 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      274.1 secs

     total energy              =     -34.29067077 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      274.2 secs

     total energy              =     -34.29067077 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      274.3 secs

     total energy              =     -34.29067077 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      274.5 secs

     total energy              =     -34.29067077 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      274.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1851  -9.9577  -9.1667  -6.0549

     highest occupied level (ev):    -6.0549

!    total energy              =     -34.29067077 Ry
     estimated scf accuracy    <          8.1E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      4.17s CPU      4.23s WALL (      56 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.17s CPU      4.24s WALL (      56 calls)
     calcolo_i    :      0.11s CPU      0.12s WALL (      56 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      274.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      274.9 secs

     total energy              =     -34.29023541 Ry
     estimated scf accuracy    <       0.00000535 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.69E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      275.1 secs

     total energy              =     -34.29023655 Ry
     estimated scf accuracy    <       0.00000243 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      275.2 secs

     total energy              =     -34.29023706 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      275.3 secs

     total energy              =     -34.29023706 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      275.5 secs

     total energy              =     -34.29023707 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      275.6 secs

     total energy              =     -34.29023707 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      275.8 secs

     total energy              =     -34.29023707 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      275.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.1777  -9.9539  -9.1638  -6.0533

     highest occupied level (ev):    -6.0533

!    total energy              =     -34.29023707 Ry
     estimated scf accuracy    <          8.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999999     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      2.02s CPU      2.24s WALL (      56 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.10s CPU      2.11s WALL (      56 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     38.85s CPU     39.11s WALL (     166 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     166 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     166 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     39.10s CPU     39.36s WALL (     167 calls)
     kohn-first   :      0.01s CPU      0.01s WALL (     167 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     167 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     39.35s CPU     39.60s WALL (     168 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     168 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     168 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     46.08s CPU     47.16s WALL (      56 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.126606068330E-02 -0.132766433832E-02  0.222661004245E-02
center of mass velocity of type   1:  -0.365952676704E-03  0.287665391857E-02 -0.118540287923E-02
center of mass velocity of type   2:   0.457440845880E-04 -0.359581739822E-03  0.148175359904E-03
 STEP          279  2.024606000000000E-002
     charge density from previous step

     total cpu time spent up to now is      277.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.07E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.3 secs

     total energy              =     -34.28266265 Ry
     estimated scf accuracy    <       0.00156570 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.4 secs

     total energy              =     -34.28299403 Ry
     estimated scf accuracy    <       0.00085452 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.5 secs

     total energy              =     -34.28316281 Ry
     estimated scf accuracy    <       0.00000961 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.6 secs

     total energy              =     -34.28316325 Ry
     estimated scf accuracy    <       0.00000319 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.99E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.8 secs

     total energy              =     -34.28316403 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      277.9 secs

     total energy              =     -34.28316407 Ry
     estimated scf accuracy    <          8.2E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      278.1 secs

     total energy              =     -34.28316408 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is      278.2 secs

     total energy              =     -34.28316408 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.80E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      278.3 secs

     total energy              =     -34.28316408 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      278.5 secs

     total energy              =     -34.28316408 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration # 11     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      278.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0625  -9.8952  -9.1174  -6.0300

     highest occupied level (ev):    -6.0300

!    total energy              =     -34.28316408 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in  11 iterations
     charge density from previous step

     total cpu time spent up to now is      278.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      278.9 secs

     total energy              =     -34.28271504 Ry
     estimated scf accuracy    <       0.00000487 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      279.0 secs

     total energy              =     -34.28271606 Ry
     estimated scf accuracy    <       0.00000225 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      279.1 secs

     total energy              =     -34.28271654 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      279.3 secs

     total energy              =     -34.28271654 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      279.4 secs

     total energy              =     -34.28271654 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      279.5 secs

     total energy              =     -34.28271654 Ry
     estimated scf accuracy    <          3.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      279.7 secs

     total energy              =     -34.28271654 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      279.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0555  -9.8917  -9.1145  -6.0286

     highest occupied level (ev):    -6.0286

!    total energy              =     -34.28271654 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000001     
     zero_current :      4.24s CPU      4.31s WALL (      57 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.25s CPU      4.31s WALL (      57 calls)
     calcolo_i    :      0.11s CPU      0.12s WALL (      57 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      280.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      280.2 secs

     total energy              =     -34.28226564 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      280.3 secs

     total energy              =     -34.28226665 Ry
     estimated scf accuracy    <       0.00000223 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.78E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      280.4 secs

     total energy              =     -34.28226713 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      280.6 secs

     total energy              =     -34.28226713 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      280.7 secs

     total energy              =     -34.28226713 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      280.8 secs

     total energy              =     -34.28226713 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.16E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      281.0 secs

     total energy              =     -34.28226713 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.16E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      281.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -23.0486  -9.8882  -9.1116  -6.0271

     highest occupied level (ev):    -6.0271

!    total energy              =     -34.28226713 Ry
     estimated scf accuracy    <          8.4E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
 check_charge   4.00000000000001     
     hartree_curr :      2.06s CPU      2.28s WALL (      57 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.14s CPU      2.15s WALL (      57 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     39.58s CPU     39.84s WALL (     169 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     169 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     169 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     39.80s CPU     40.06s WALL (     170 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     170 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     170 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     40.04s CPU     40.30s WALL (     171 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     171 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     171 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     46.89s CPU     47.98s WALL (      57 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.124056319440E-02 -0.164856860406E-02  0.240023234312E-02
center of mass velocity of type   1:  -0.363078770135E-03  0.267477330004E-02 -0.104426809555E-02
center of mass velocity of type   2:   0.453848462669E-04 -0.334346662504E-03  0.130533511943E-03
 STEP          282  2.046376000000000E-002
     charge density from previous step

     total cpu time spent up to now is      282.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.45E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      282.4 secs

     total energy              =     -34.27452948 Ry
     estimated scf accuracy    <       0.00152330 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      282.5 secs

     total energy              =     -34.27482997 Ry
     estimated scf accuracy    <       0.00113340 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      282.7 secs

     total energy              =     -34.27505305 Ry
     estimated scf accuracy    <       0.00000607 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.58E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      282.8 secs

     total energy              =     -34.27505394 Ry
     estimated scf accuracy    <       0.00001194 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.58E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      283.0 secs

     total energy              =     -34.27505634 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      283.1 secs

     total energy              =     -34.27505635 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      283.2 secs

     total energy              =     -34.27505635 Ry
     estimated scf accuracy    <          7.1E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.88E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      283.4 secs

     total energy              =     -34.27505635 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      283.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9429  -9.8349  -9.0652  -6.0054

     highest occupied level (ev):    -6.0054

!    total energy              =     -34.27505635 Ry
     estimated scf accuracy    <          8.7E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      283.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      283.8 secs

     total energy              =     -34.27460589 Ry
     estimated scf accuracy    <       0.00000423 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      283.9 secs

     total energy              =     -34.27460675 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      284.0 secs

     total energy              =     -34.27460717 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      284.1 secs

     total energy              =     -34.27460718 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      284.3 secs

     total energy              =     -34.27460718 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      284.4 secs

     total energy              =     -34.27460718 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      284.6 secs

     total energy              =     -34.27460718 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      284.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9366  -9.8318  -9.0623  -6.0040

     highest occupied level (ev):    -6.0040

!    total energy              =     -34.27460718 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      4.32s CPU      4.38s WALL (      58 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.32s CPU      4.39s WALL (      58 calls)
     calcolo_i    :      0.12s CPU      0.12s WALL (      58 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      284.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      285.0 secs

     total energy              =     -34.27415516 Ry
     estimated scf accuracy    <       0.00000422 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.27E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      285.1 secs

     total energy              =     -34.27415602 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      285.3 secs

     total energy              =     -34.27415644 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      285.4 secs

     total energy              =     -34.27415644 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      285.6 secs

     total energy              =     -34.27415645 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.22E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      285.7 secs

     total energy              =     -34.27415645 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      285.9 secs

     total energy              =     -34.27415645 Ry
     estimated scf accuracy    <          8.6E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      286.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.9303  -9.8286  -9.0595  -6.0027

     highest occupied level (ev):    -6.0027

!    total energy              =     -34.27415645 Ry
     estimated scf accuracy    <          8.2E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      2.10s CPU      2.32s WALL (      58 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.18s CPU      2.18s WALL (      58 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     40.28s CPU     40.54s WALL (     172 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     172 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     172 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     40.52s CPU     40.79s WALL (     173 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     173 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     173 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     40.77s CPU     41.04s WALL (     174 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     174 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     174 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     47.74s CPU     48.86s WALL (      58 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.121807573591E-02 -0.189557930395E-02  0.251656533653E-02
center of mass velocity of type   1:  -0.365720112292E-03  0.242211227809E-02 -0.877612716140E-03
center of mass velocity of type   2:   0.457150140364E-04 -0.302764034761E-03  0.109701589518E-03
 STEP          285  2.068146000000000E-002
     charge density from previous step

     total cpu time spent up to now is      287.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.05E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      287.3 secs

     total energy              =     -34.26657885 Ry
     estimated scf accuracy    <       0.00131435 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      287.5 secs

     total energy              =     -34.26683244 Ry
     estimated scf accuracy    <       0.00100293 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      287.6 secs

     total energy              =     -34.26702903 Ry
     estimated scf accuracy    <       0.00000542 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      287.8 secs

     total energy              =     -34.26702993 Ry
     estimated scf accuracy    <       0.00001161 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      287.9 secs

     total energy              =     -34.26703215 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      288.0 secs

     total energy              =     -34.26703216 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      288.2 secs

     total energy              =     -34.26703217 Ry
     estimated scf accuracy    <          5.2E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      288.3 secs

     total energy              =     -34.26703217 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      288.5 secs

     total energy              =     -34.26703217 Ry
     estimated scf accuracy    <          9.4E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      288.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8346  -9.7814  -9.0138  -5.9828

     highest occupied level (ev):    -5.9828

!    total energy              =     -34.26703217 Ry
     estimated scf accuracy    <          3.4E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      288.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      288.8 secs

     total energy              =     -34.26659380 Ry
     estimated scf accuracy    <       0.00000359 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      289.0 secs

     total energy              =     -34.26659452 Ry
     estimated scf accuracy    <       0.00000170 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      289.1 secs

     total energy              =     -34.26659489 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.49E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      289.2 secs

     total energy              =     -34.26659489 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      289.4 secs

     total energy              =     -34.26659489 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.78E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      289.5 secs

     total energy              =     -34.26659489 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      289.7 secs

     total energy              =     -34.26659489 Ry
     estimated scf accuracy    <          8.3E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      289.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8290  -9.7786  -9.0110  -5.9816

     highest occupied level (ev):    -5.9816

!    total energy              =     -34.26659489 Ry
     estimated scf accuracy    <          7.5E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000002     
     zero_current :      4.39s CPU      4.46s WALL (      59 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.39s CPU      4.46s WALL (      59 calls)
     calcolo_i    :      0.12s CPU      0.12s WALL (      59 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      290.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      290.1 secs

     total energy              =     -34.26615527 Ry
     estimated scf accuracy    <       0.00000356 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      290.3 secs

     total energy              =     -34.26615599 Ry
     estimated scf accuracy    <       0.00000168 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      290.4 secs

     total energy              =     -34.26615635 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.56E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      290.5 secs

     total energy              =     -34.26615635 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      290.7 secs

     total energy              =     -34.26615635 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.81E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      290.8 secs

     total energy              =     -34.26615635 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.20E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      290.9 secs

     total energy              =     -34.26615635 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.20E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      291.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.8233  -9.7759  -9.0081  -5.9804

     highest occupied level (ev):    -5.9804

!    total energy              =     -34.26615635 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
 check_charge   4.00000000000002     
     hartree_curr :      2.13s CPU      2.36s WALL (      59 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.21s CPU      2.22s WALL (      59 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     40.99s CPU     41.27s WALL (     175 calls)
     kohn-first   :      0.02s CPU      0.01s WALL (     175 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     175 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     41.22s CPU     41.50s WALL (     176 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     176 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     176 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     41.46s CPU     41.74s WALL (     177 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     177 calls)
     kohn-second  :      0.01s CPU      0.01s WALL (     177 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     48.55s CPU     49.69s WALL (      59 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.120345064511E-02 -0.212028290831E-02  0.260596588440E-02
center of mass velocity of type   1:  -0.373382304161E-03  0.212635067019E-02 -0.690493685406E-03
center of mass velocity of type   2:   0.466727880201E-04 -0.265793833774E-03  0.863117106758E-04
 STEP          288  2.089916000000000E-002
     charge density from previous step

     total cpu time spent up to now is      292.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.63E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      292.4 secs

     total energy              =     -34.25894869 Ry
     estimated scf accuracy    <       0.00109548 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      292.5 secs

     total energy              =     -34.25911647 Ry
     estimated scf accuracy    <       0.00096898 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      292.7 secs

     total energy              =     -34.25932103 Ry
     estimated scf accuracy    <       0.00000568 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.10E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      292.8 secs

     total energy              =     -34.25932174 Ry
     estimated scf accuracy    <       0.00001962 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.10E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      292.9 secs

     total energy              =     -34.25932463 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      293.1 secs

     total energy              =     -34.25932467 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is      293.2 secs

     total energy              =     -34.25932467 Ry
     estimated scf accuracy    <          7.6E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      293.4 secs

     total energy              =     -34.25932467 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      293.5 secs

     total energy              =     -34.25932467 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      293.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7381  -9.7352  -8.9636  -5.9623

     highest occupied level (ev):    -5.9623

!    total energy              =     -34.25932467 Ry
     estimated scf accuracy    <          2.0E-14 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      293.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      293.9 secs

     total energy              =     -34.25891063 Ry
     estimated scf accuracy    <       0.00000280 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      294.0 secs

     total energy              =     -34.25891122 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      294.2 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.32E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      294.3 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          6.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.36E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      294.5 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      294.6 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      294.7 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      294.9 secs

     total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      295.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7331  -9.7329  -8.9608  -5.9612

     highest occupied level (ev):    -5.9612

!    total energy              =     -34.25891149 Ry
     estimated scf accuracy    <          2.6E-14 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      4.46s CPU      4.54s WALL (      60 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.47s CPU      4.54s WALL (      60 calls)
     calcolo_i    :      0.12s CPU      0.13s WALL (      60 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      295.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      295.3 secs

     total energy              =     -34.25849643 Ry
     estimated scf accuracy    <       0.00000280 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      295.5 secs

     total energy              =     -34.25849702 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      295.6 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      295.7 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          6.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.40E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      295.9 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      296.0 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          2.0E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      296.2 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      296.3 secs

     total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      296.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.7281  -9.7306  -8.9581  -5.9601

     highest occupied level (ev):    -5.9601

!    total energy              =     -34.25849729 Ry
     estimated scf accuracy    <          2.2E-14 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      2.17s CPU      2.39s WALL (      60 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.25s CPU      2.26s WALL (      60 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     41.69s CPU     41.97s WALL (     178 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     178 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     178 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     41.93s CPU     42.21s WALL (     179 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     179 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     179 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     42.16s CPU     42.44s WALL (     180 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     180 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     180 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     49.37s CPU     50.54s WALL (      60 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.118722315710E-02 -0.226287279180E-02  0.264246703258E-02
center of mass velocity of type   1:  -0.385443721069E-03  0.179474515458E-02 -0.487359281679E-03
center of mass velocity of type   2:   0.481804651336E-04 -0.224343144322E-03  0.609199102098E-04
 STEP          291  2.111686000000000E-002
     charge density from previous step

     total cpu time spent up to now is      297.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.28E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      297.7 secs

     total energy              =     -34.25184090 Ry
     estimated scf accuracy    <       0.00087957 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      297.9 secs

     total energy              =     -34.25197009 Ry
     estimated scf accuracy    <       0.00079249 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.91E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      298.0 secs

     total energy              =     -34.25213724 Ry
     estimated scf accuracy    <       0.00000486 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      298.2 secs

     total energy              =     -34.25213784 Ry
     estimated scf accuracy    <       0.00001745 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      298.3 secs

     total energy              =     -34.25214032 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      298.4 secs

     total energy              =     -34.25214037 Ry
     estimated scf accuracy    <          8.7E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is      298.6 secs

     total energy              =     -34.25214037 Ry
     estimated scf accuracy    <          8.0E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      298.7 secs

     total energy              =     -34.25214037 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.74E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      298.9 secs

     total energy              =     -34.25214037 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.74E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6533  -9.6969  -8.9150  -5.9439

     highest occupied level (ev):    -5.9439

!    total energy              =     -34.25214037 Ry
     estimated scf accuracy    <          3.8E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      299.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.3 secs

     total energy              =     -34.25176122 Ry
     estimated scf accuracy    <       0.00000216 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.4 secs

     total energy              =     -34.25176167 Ry
     estimated scf accuracy    <       0.00000084 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.5 secs

     total energy              =     -34.25176186 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.7 secs

     total energy              =     -34.25176186 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.73E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      299.8 secs

     total energy              =     -34.25176186 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.9 secs

     total energy              =     -34.25176187 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      300.1 secs

     total energy              =     -34.25176187 Ry
     estimated scf accuracy    <          7.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      300.2 secs

     total energy              =     -34.25176187 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      300.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6489  -9.6951  -8.9123  -5.9430

     highest occupied level (ev):    -5.9430

!    total energy              =     -34.25176187 Ry
     estimated scf accuracy    <          1.4E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      4.54s CPU      4.61s WALL (      61 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.54s CPU      4.61s WALL (      61 calls)
     calcolo_i    :      0.12s CPU      0.13s WALL (      61 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      300.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      300.7 secs

     total energy              =     -34.25138191 Ry
     estimated scf accuracy    <       0.00000216 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      300.8 secs

     total energy              =     -34.25138236 Ry
     estimated scf accuracy    <       0.00000085 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      301.0 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.88E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      301.1 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.82E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      301.2 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      301.4 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      301.5 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          7.7E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      301.7 secs

     total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      301.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.6446  -9.6932  -8.9097  -5.9420

     highest occupied level (ev):    -5.9420

!    total energy              =     -34.25138255 Ry
     estimated scf accuracy    <          1.3E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      2.20s CPU      2.43s WALL (      61 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.29s CPU      2.30s WALL (      61 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     42.39s CPU     42.68s WALL (     181 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     181 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     181 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     42.62s CPU     42.91s WALL (     182 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     182 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     182 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     42.86s CPU     43.14s WALL (     183 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     183 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     183 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     50.19s CPU     51.37s WALL (      61 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.117616698331E-02 -0.236153405181E-02  0.264383411228E-02
center of mass velocity of type   1:  -0.401246155062E-03  0.143405337066E-02 -0.272062103089E-03
center of mass velocity of type   2:   0.501557693827E-04 -0.179256671333E-03  0.340077628861E-04
 STEP          294  2.133456000000000E-002
     charge density from previous step

     total cpu time spent up to now is      302.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.03E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      303.1 secs

     total energy              =     -34.24542899 Ry
     estimated scf accuracy    <       0.00067612 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      303.3 secs

     total energy              =     -34.24552365 Ry
     estimated scf accuracy    <       0.00061476 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      303.4 secs

     total energy              =     -34.24565363 Ry
     estimated scf accuracy    <       0.00000412 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      303.5 secs

     total energy              =     -34.24565399 Ry
     estimated scf accuracy    <       0.00001458 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      303.7 secs

     total energy              =     -34.24565606 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      303.8 secs

     total energy              =     -34.24565610 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.27E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is      304.0 secs

     total energy              =     -34.24565611 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.27E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      304.1 secs

     total energy              =     -34.24565611 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      304.3 secs

     total energy              =     -34.24565611 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      304.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5801  -9.6669  -8.8683  -5.9278

     highest occupied level (ev):    -5.9278

!    total energy              =     -34.24565611 Ry
     estimated scf accuracy    <          7.5E-13 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      304.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      304.6 secs

     total energy              =     -34.24532073 Ry
     estimated scf accuracy    <       0.00000162 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      304.8 secs

     total energy              =     -34.24532105 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.74E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      304.9 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      305.0 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      305.2 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      305.3 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      305.5 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          6.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      305.6 secs

     total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      305.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5764  -9.6655  -8.8658  -5.9270

     highest occupied level (ev):    -5.9270

!    total energy              =     -34.24532120 Ry
     estimated scf accuracy    <          1.3E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   3.99999999999999     
     zero_current :      4.61s CPU      4.69s WALL (      62 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.62s CPU      4.69s WALL (      62 calls)
     calcolo_i    :      0.13s CPU      0.13s WALL (      62 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      305.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      306.1 secs

     total energy              =     -34.24498518 Ry
     estimated scf accuracy    <       0.00000162 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      306.2 secs

     total energy              =     -34.24498551 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.77E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      306.3 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      306.5 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      306.6 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      306.7 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      306.9 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          6.2E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      307.0 secs

     total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      307.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5726  -9.6641  -8.8633  -5.9261

     highest occupied level (ev):    -5.9261

!    total energy              =     -34.24498565 Ry
     estimated scf accuracy    <          1.3E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   3.99999999999998     
 check_charge   4.00000000000000     
 check_charge   3.99999999999999     
     hartree_curr :      2.24s CPU      2.47s WALL (      62 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.33s CPU      2.33s WALL (      62 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     43.09s CPU     43.38s WALL (     184 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     184 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     184 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     43.30s CPU     43.59s WALL (     185 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     185 calls)
     kohn-second  :      0.02s CPU      0.01s WALL (     185 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     43.52s CPU     43.81s WALL (     186 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     186 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     186 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     50.97s CPU     52.17s WALL (      62 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.116767536556E-02 -0.242858256290E-02  0.262308011905E-02
center of mass velocity of type   1:  -0.420122423824E-03  0.105043455662E-02 -0.479464403817E-04
center of mass velocity of type   2:   0.525153029779E-04 -0.131304319578E-03  0.599330504771E-05
 STEP          297  2.155226000000000E-002
     charge density from previous step

     total cpu time spent up to now is      308.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.95E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      308.5 secs

     total energy              =     -34.23985694 Ry
     estimated scf accuracy    <       0.00049350 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.17E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      308.6 secs

     total energy              =     -34.23992203 Ry
     estimated scf accuracy    <       0.00044650 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      308.7 secs

     total energy              =     -34.24001720 Ry
     estimated scf accuracy    <       0.00000351 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is      308.9 secs

     total energy              =     -34.24001726 Ry
     estimated scf accuracy    <       0.00001129 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      309.0 secs

     total energy              =     -34.24001893 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      309.2 secs

     total energy              =     -34.24001895 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.08E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is      309.3 secs

     total energy              =     -34.24001895 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.08E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      309.5 secs

     total energy              =     -34.24001895 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      309.6 secs

     total energy              =     -34.24001895 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration # 10     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      309.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5182  -9.6453  -8.8238  -5.9138

     highest occupied level (ev):    -5.9138

!    total energy              =     -34.24001895 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in  10 iterations
     charge density from previous step

     total cpu time spent up to now is      309.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.0 secs

     total energy              =     -34.23973462 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.1 secs

     total energy              =     -34.23973484 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.2 secs

     total energy              =     -34.23973494 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.72E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.4 secs

     total energy              =     -34.23973494 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      310.5 secs

     total energy              =     -34.23973494 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.7 secs

     total energy              =     -34.23973494 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      310.8 secs

     total energy              =     -34.23973494 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      310.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5151  -9.6444  -8.8214  -5.9131

     highest occupied level (ev):    -5.9131

!    total energy              =     -34.23973494 Ry
     estimated scf accuracy    <          7.7E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      4.69s CPU      4.76s WALL (      63 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.69s CPU      4.76s WALL (      63 calls)
     calcolo_i    :      0.13s CPU      0.13s WALL (      63 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      311.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      311.3 secs

     total energy              =     -34.23945010 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      311.4 secs

     total energy              =     -34.23945032 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      311.5 secs

     total energy              =     -34.23945042 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.73E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      311.7 secs

     total energy              =     -34.23945042 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      311.8 secs

     total energy              =     -34.23945042 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      311.9 secs

     total energy              =     -34.23945042 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is      312.1 secs

     total energy              =     -34.23945042 Ry
     estimated scf accuracy    <          4.9E-11 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      312.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.5120  -9.6434  -8.8190  -5.9124

     highest occupied level (ev):    -5.9124

!    total energy              =     -34.23945042 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000001     
 check_charge   4.00000000000001     
 check_charge   4.00000000000000     
     hartree_curr :      2.27s CPU      2.52s WALL (      63 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.36s CPU      2.37s WALL (      63 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     43.75s CPU     44.04s WALL (     187 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     187 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     187 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     43.97s CPU     44.27s WALL (     188 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     188 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     188 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     44.20s CPU     44.50s WALL (     189 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     189 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     189 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     51.78s CPU     53.00s WALL (      63 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.116186941220E-02 -0.245314743890E-02  0.257545077328E-02
center of mass velocity of type   1:  -0.441383678283E-03  0.649451803350E-03  0.182138103235E-03
center of mass velocity of type   2:   0.551729597854E-04 -0.811814754188E-04 -0.227672629044E-04
 STEP          300  2.176996000000000E-002
     charge density from previous step

     total cpu time spent up to now is      313.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      313.5 secs

     total energy              =     -34.23524134 Ry
     estimated scf accuracy    <       0.00033746 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.22E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      313.7 secs

     total energy              =     -34.23528225 Ry
     estimated scf accuracy    <       0.00029634 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      313.8 secs

     total energy              =     -34.23534685 Ry
     estimated scf accuracy    <       0.00000302 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      313.9 secs

     total energy              =     -34.23534628 Ry
     estimated scf accuracy    <       0.00000757 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      314.1 secs

     total energy              =     -34.23534762 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      314.2 secs

     total energy              =     -34.23534763 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      314.4 secs

     total energy              =     -34.23534763 Ry
     estimated scf accuracy    <          2.8E-10 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      314.5 secs

     total energy              =     -34.23534763 Ry
     estimated scf accuracy    <          9.2E-11 Ry

     iteration #  9     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      314.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4672  -9.6324  -8.7817  -5.9020

     highest occupied level (ev):    -5.9020

!    total energy              =     -34.23534763 Ry
     estimated scf accuracy    <          5.0E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step

     total cpu time spent up to now is      314.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      314.9 secs

     total energy              =     -34.23512007 Ry
     estimated scf accuracy    <       0.00000083 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.0 secs

     total energy              =     -34.23512020 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.41E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.2 secs

     total energy              =     -34.23512029 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.3 secs

     total energy              =     -34.23512029 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.4 secs

     total energy              =     -34.23512029 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.6 secs

     total energy              =     -34.23512029 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      315.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4647  -9.6319  -8.7794  -5.9014

     highest occupied level (ev):    -5.9014

!    total energy              =     -34.23512029 Ry
     estimated scf accuracy    <          9.1E-14 Ry

     convergence has been achieved in   7 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   4.00000000000000     
     zero_current :      4.76s CPU      4.84s WALL (      64 calls)
 ZERO CURRENT CALCULATED
     routine_zero :      4.77s CPU      4.84s WALL (      64 calls)
     calcolo_i    :      0.13s CPU      0.13s WALL (      64 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      315.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is      316.0 secs

     total energy              =     -34.23489233 Ry
     estimated scf accuracy    <       0.00000084 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.2 secs

     total energy              =     -34.23489246 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.3 secs

     total energy              =     -34.23489255 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.4 secs

     total energy              =     -34.23489255 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.6 secs

     total energy              =     -34.23489255 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.7 secs

     total energy              =     -34.23489255 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      316.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6027 PWs)   bands (ev):

   -22.4622  -9.6315  -8.7772  -5.9008

     highest occupied level (ev):    -5.9008

!    total energy              =     -34.23489255 Ry
     estimated scf accuracy    <          1.6E-13 Ry

     convergence has been achieved in   7 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
 check_charge   4.00000000000000     
     hartree_curr :      2.31s CPU      2.56s WALL (      64 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      2.40s CPU      2.41s WALL (      64 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :     44.43s CPU     44.73s WALL (     190 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     190 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     190 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :     44.66s CPU     44.96s WALL (     191 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     191 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     191 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :     44.90s CPU     45.20s WALL (     192 calls)
     kohn-first   :      0.02s CPU      0.02s WALL (     192 calls)
     kohn-second  :      0.02s CPU      0.02s WALL (     192 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :     52.59s CPU     53.83s WALL (      64 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.115527926335E-02 -0.242443512080E-02  0.249914522775E-02
center of mass velocity of type   1:  -0.464364156739E-03  0.236138897533E-03  0.415766008549E-03
center of mass velocity of type   2:   0.580455195924E-04 -0.295173621917E-04 -0.519707510686E-04
 Finished reading trajectory traj/cp at step          300
 
     init_run     :      0.19s CPU      0.23s WALL (       1 calls)
     electrons    :    215.46s CPU    225.33s WALL (     192 calls)
     update_pot   :     27.46s CPU     31.99s WALL (     320 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.02s WALL (       1 calls)
     potinit      :      0.11s CPU      0.13s WALL (       1 calls)
     hinit0       :      0.05s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :     46.18s CPU     46.51s WALL (    1728 calls)
     sum_band     :     18.31s CPU     18.52s WALL (    1856 calls)
     v_of_rho     :    158.32s CPU    169.55s WALL (    1964 calls)
     mix_rho      :     16.17s CPU     17.23s WALL (    1728 calls)

     Called by c_bands:
     init_us_2    :      0.85s CPU      0.88s WALL (    3777 calls)
     regterg      :     45.51s CPU     45.82s WALL (    1728 calls)

     Called by *egterg:
     rdiaghg      :      0.38s CPU      0.37s WALL (    5444 calls)
     h_psi        :     83.59s CPU     84.12s WALL (   11103 calls)
     g_psi        :      0.32s CPU      0.32s WALL (    3992 calls)

     Called by h_psi:
     h_psi:calbec :      0.50s CPU      0.51s WALL (   11103 calls)
     vloc_psi     :     82.22s CPU     82.69s WALL (   11103 calls)
     add_vuspsi   :      0.39s CPU      0.39s WALL (   11103 calls)

     General routines
     calbec       :      0.55s CPU      0.58s WALL (   17893 calls)
     fft          :     28.16s CPU     28.29s WALL (   15733 calls)
     ffts         :      3.89s CPU      3.91s WALL (    2304 calls)
     fftw         :     75.31s CPU     75.74s WALL (   45586 calls)
 
     Parallel routines
 
     PWSCF        :   5m 2.71s CPU   5m17.89s WALL

 
   This run was terminated on:  16:30:51  13Jan2021            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
