[Pw_forum] scf convergence for 1-d insulator

Ankit ankitjain.me.iitk at gmail.com
Thu Apr 10 17:37:09 CEST 2014


Hello all,

I am trying to do scf calculations on 1-D polymer chain, but my scf 
calculations are converging. I have tried varying the mixing_beta and 
mixing_mode as suggested on many of the pw forum. I am wondering if 
someone have any insight on what I am doing wrong.

I am attaching my pw.in and pw.out files. Also I am attaching snapshot 
of my molecule as generated by XCrySden.

Thanks a lot,

Ankit Jain

PhD candidate
IIT Indore,
Indore
India
-------------- next part --------------
 &control
  title='Germanium'
  calculation='scf'
  restart_mode='from_scratch'
  outdir='/scratch'
  pseudo_dir='./'
  prefix='GEPH_ndisp_4'
  disk_io='default'
  tprnfor=.true.
  etot_conv_thr=1.0d-4
 /
 &system
  ibrav=1
  celldm(1)=35.0008
  nat=36
  ntyp=2
  ecutwfc=100
 /
 &electrons
  conv_thr=1.0d-10
  mixing_beta=0.1
  mixing_mode='local-TF'
 /
ATOMIC_SPECIES
 CA 12.0107 C.pz-vbc.UPF
 HA 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
 CA 1.71835 1.6902 -7.53476
 HA 2.80163 1.46627 -7.53476
 HA 1.64703 2.79409 -7.53476
 CA 1.09697 1.14993 -6.27897
 HA 0.0136911 1.3739 -6.27897
 HA 1.16819 0.0460281 -6.27897
 CA 1.71835 1.6902 -5.02318
 HA 2.80163 1.46627 -5.02318
 HA 1.64703 2.79409 -5.02318
 CA 1.09697 1.14993 -3.76738
 HA 0.0136911 1.3739 -3.76738
 HA 1.16819 0.0460281 -3.76738
 CA 1.71835 1.6902 -2.51159
 HA 2.80163 1.46627 -2.51159
 HA 1.64703 2.79409 -2.51159
 CA 1.08161 1.14993 -1.25579
 HA 0.0136911 1.3739 -1.25579
 HA 1.16819 0.0460281 -1.25579
 CA 1.71835 1.70556 0
 HA 2.80163 1.46627 0
 HA 1.64703 2.79409 0
 CA 1.09697 1.14993 1.25579
 HA 0.0136911 1.3739 1.25579
 HA 1.16819 0.0460281 1.25579
 CA 1.71835 1.6902 2.51159
 HA 2.80163 1.46627 2.51159
 HA 1.64703 2.79409 2.51159
 CA 1.09697 1.14993 3.76738
 HA 0.0136911 1.3739 3.76738
 HA 1.16819 0.0460281 3.76738
 CA 1.71835 1.6902 5.02318
 HA 2.80163 1.46627 5.02318
 HA 1.64703 2.79409 5.02318
 CA 1.09697 1.14993 6.27897
 HA 0.0136911 1.3739 6.27897
 HA 1.16819 0.0460281 6.27897
K_POINTS automatic
 1 1 1 0 0 0
-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 9392) starts on  9Apr2014 at 22:54:35 

     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);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on    24 processors
     R & G space division:  proc/nbgrp/npool/nimage =      24

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Reading input from ./dft_36_0.006/disp_4/pw.in
               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  3*  3 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1625    1625    405               241355   241355   30175
     Max        1626    1626    406               241358   241358   30182
     Sum       39021   39021   9737              5792547  5792547  724295
 

     Title: 
     Germanium                                                                  


     bravais-lattice index     =            1
     lattice parameter (alat)  =      35.0008  a.u.
     unit-cell volume          =   42877.9401 (a.u.)^3
     number of atoms/cell      =           36
     number of atomic types    =            2
     number of electrons       =        72.00
     number of Kohn-Sham states=           36
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.1000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  35.000800  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 C  read from file:
     ./C.pz-vbc.UPF
     MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 for H  read from file:
     ./H.pz-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        CA             4.00    12.01070     C ( 1.00)
        HA             1.00     1.00794     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           CA  tau(   1) = (   0.0927753   0.0912555  -0.4068088  )
         2           HA  tau(   2) = (   0.1512626   0.0791653  -0.4068088  )
         3           HA  tau(   3) = (   0.0889247   0.1508555  -0.4068088  )
         4           CA  tau(   4) = (   0.0592264   0.0620858  -0.3390075  )
         5           HA  tau(   5) = (   0.0007392   0.0741782  -0.3390075  )
         6           HA  tau(   6) = (   0.0630717   0.0024851  -0.3390075  )
         7           CA  tau(   7) = (   0.0927753   0.0912555  -0.2712062  )
         8           HA  tau(   8) = (   0.1512626   0.0791653  -0.2712062  )
         9           HA  tau(   9) = (   0.0889247   0.1508555  -0.2712062  )
        10           CA  tau(  10) = (   0.0592264   0.0620858  -0.2034044  )
        11           HA  tau(  11) = (   0.0007392   0.0741782  -0.2034044  )
        12           HA  tau(  12) = (   0.0630717   0.0024851  -0.2034044  )
        13           CA  tau(  13) = (   0.0927753   0.0912555  -0.1356031  )
        14           HA  tau(  14) = (   0.1512626   0.0791653  -0.1356031  )
        15           HA  tau(  15) = (   0.0889247   0.1508555  -0.1356031  )
        16           CA  tau(  16) = (   0.0583971   0.0620858  -0.0678013  )
        17           HA  tau(  17) = (   0.0007392   0.0741782  -0.0678013  )
        18           HA  tau(  18) = (   0.0630717   0.0024851  -0.0678013  )
        19           CA  tau(  19) = (   0.0927753   0.0920848   0.0000000  )
        20           HA  tau(  20) = (   0.1512626   0.0791653   0.0000000  )
        21           HA  tau(  21) = (   0.0889247   0.1508555   0.0000000  )
        22           CA  tau(  22) = (   0.0592264   0.0620858   0.0678013  )
        23           HA  tau(  23) = (   0.0007392   0.0741782   0.0678013  )
        24           HA  tau(  24) = (   0.0630717   0.0024851   0.0678013  )
        25           CA  tau(  25) = (   0.0927753   0.0912555   0.1356031  )
        26           HA  tau(  26) = (   0.1512626   0.0791653   0.1356031  )
        27           HA  tau(  27) = (   0.0889247   0.1508555   0.1356031  )
        28           CA  tau(  28) = (   0.0592264   0.0620858   0.2034044  )
        29           HA  tau(  29) = (   0.0007392   0.0741782   0.2034044  )
        30           HA  tau(  30) = (   0.0630717   0.0024851   0.2034044  )
        31           CA  tau(  31) = (   0.0927753   0.0912555   0.2712062  )
        32           HA  tau(  32) = (   0.1512626   0.0791653   0.2712062  )
        33           HA  tau(  33) = (   0.0889247   0.1508555   0.2712062  )
        34           CA  tau(  34) = (   0.0592264   0.0620858   0.3390075  )
        35           HA  tau(  35) = (   0.0007392   0.0741782   0.3390075  )
        36           HA  tau(  36) = (   0.0630717   0.0024851   0.3390075  )

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

     Dense  grid:  5792547 G-vectors     FFT dimensions: ( 225, 225, 225)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        16.58 Mb     (  30182,   36)
        NL pseudopotentials             5.53 Mb     (  30182,   12)
        Each V/rho on FFT grid          7.72 Mb     ( 506250)
        Each G-vector array             1.84 Mb     ( 241357)
        G-vector shells                 0.08 Mb     (  10158)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        66.32 Mb     (  30182,  144)
        Each subspace H/S matrix        0.04 Mb     (  48,  48)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     12,   36)
        Arrays for rho mixing          61.80 Mb     ( 506250,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.513300

     starting charge   71.99902, renormalised to   72.00000

     negative rho (up, down):  0.513E+00 0.000E+00
     Starting wfc are   72 randomized atomic wfcs

     total cpu time spent up to now is       19.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  0.430E+00 0.000E+00

     total cpu time spent up to now is      175.7 secs

     total energy              =    -165.74869147 Ry
     Harris-Foulkes estimate   =    -166.00905129 Ry
     estimated scf accuracy    <       4.99890568 Ry

     iteration #  2     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.94E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.548E-03 0.000E+00

     total cpu time spent up to now is      374.9 secs

     total energy              =    -163.97981402 Ry
     Harris-Foulkes estimate   =    -165.77916174 Ry
     estimated scf accuracy    <       4.16985234 Ry

     iteration #  3     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.79E-03,  avg # of iterations =  2.0

     negative rho (up, down):  0.150E-02 0.000E+00

     total cpu time spent up to now is      502.5 secs

     total energy              =    -164.34429867 Ry
     Harris-Foulkes estimate   =    -164.41367296 Ry
     estimated scf accuracy    <       0.46519189 Ry

     iteration #  4     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.46E-04,  avg # of iterations =  2.0

     negative rho (up, down):  0.108E-02 0.000E+00

     total cpu time spent up to now is      742.9 secs

     total energy              =    -164.30829473 Ry
     Harris-Foulkes estimate   =    -164.37186475 Ry
     estimated scf accuracy    <       0.34649563 Ry

     iteration #  5     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.81E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.894E-07 0.000E+00

     total cpu time spent up to now is      792.1 secs

     total energy              =    -164.24385933 Ry
     Harris-Foulkes estimate   =    -164.31443399 Ry
     estimated scf accuracy    <       0.21164654 Ry

     iteration #  6     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.94E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.252E-02 0.000E+00

     total cpu time spent up to now is      853.8 secs

     total energy              =    -164.23039820 Ry
     Harris-Foulkes estimate   =    -164.24897028 Ry
     estimated scf accuracy    <       0.10847284 Ry

     iteration #  7     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.51E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.492E+00 0.000E+00

     total cpu time spent up to now is      930.1 secs

     total energy              =    -164.22713853 Ry
     Harris-Foulkes estimate   =    -164.23142758 Ry
     estimated scf accuracy    <       0.09080986 Ry

     iteration #  8     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.26E-04,  avg # of iterations =  2.0

     negative rho (up, down):  0.289E+00 0.000E+00

     total cpu time spent up to now is     1007.7 secs

     total energy              =    -164.22729486 Ry
     Harris-Foulkes estimate   =    -164.24226309 Ry
     estimated scf accuracy    <       0.04357408 Ry

     iteration #  9     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.05E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.247E+00 0.000E+00

     total cpu time spent up to now is     1110.5 secs

     total energy              =    -164.22329196 Ry
     Harris-Foulkes estimate   =    -164.23166272 Ry
     estimated scf accuracy    <       0.03431443 Ry

     iteration # 10     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.77E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.471E+00 0.000E+00

     total cpu time spent up to now is     1236.5 secs

     total energy              =    -164.21677550 Ry
     Harris-Foulkes estimate   =    -164.22385188 Ry
     estimated scf accuracy    <       0.02207910 Ry

     iteration # 11     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.473E+00 0.000E+00

     total cpu time spent up to now is     1353.8 secs

     total energy              =    -164.22828054 Ry
     Harris-Foulkes estimate   =    -164.22811129 Ry
     estimated scf accuracy    <       0.57487658 Ry

     iteration # 12     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.484E+00 0.000E+00

     total cpu time spent up to now is     1467.4 secs

     total energy              =    -164.22812047 Ry
     Harris-Foulkes estimate   =    -164.22843185 Ry
     estimated scf accuracy    <       0.57714509 Ry

     iteration # 13     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.502E+00 0.000E+00

     total cpu time spent up to now is     1588.3 secs

     total energy              =    -164.22734597 Ry
     Harris-Foulkes estimate   =    -164.22817988 Ry
     estimated scf accuracy    <       0.57658518 Ry

     iteration # 14     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.411E+00 0.000E+00

     total cpu time spent up to now is     1696.2 secs

     total energy              =    -164.23804519 Ry
     Harris-Foulkes estimate   =    -164.22766674 Ry
     estimated scf accuracy    <       0.57035376 Ry

     iteration # 15     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.405E+00 0.000E+00

     total cpu time spent up to now is     1824.0 secs

     total energy              =    -164.27220643 Ry
     Harris-Foulkes estimate   =    -164.24470404 Ry
     estimated scf accuracy    <       0.65991800 Ry

     iteration # 16     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.413E+00 0.000E+00

     total cpu time spent up to now is     1938.5 secs

     total energy              =    -164.24534672 Ry
     Harris-Foulkes estimate   =    -164.27719920 Ry
     estimated scf accuracy    <       0.79643745 Ry

     iteration # 17     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.400E+00 0.000E+00

     total cpu time spent up to now is     2060.0 secs

     total energy              =    -164.25931619 Ry
     Harris-Foulkes estimate   =    -164.24654877 Ry
     estimated scf accuracy    <       0.69864661 Ry

     iteration # 18     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.150E+00 0.000E+00

     total cpu time spent up to now is     2136.4 secs

     total energy              =    -164.27608290 Ry
     Harris-Foulkes estimate   =    -164.25961707 Ry
     estimated scf accuracy    <       0.72442995 Ry

     iteration # 19     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  8.0

     negative rho (up, down):  0.231E+00 0.000E+00

     total cpu time spent up to now is     2296.0 secs

     total energy              =    -164.24512809 Ry
     Harris-Foulkes estimate   =    -164.32583359 Ry
     estimated scf accuracy    <       0.98898271 Ry

     iteration # 20     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  8.0

     negative rho (up, down):  0.373E+00 0.000E+00

     total cpu time spent up to now is     2410.0 secs

     total energy              =    -164.21960212 Ry
     Harris-Foulkes estimate   =    -164.27098456 Ry
     estimated scf accuracy    <       0.66734691 Ry

     iteration # 21     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  6.0

     negative rho (up, down):  0.365E+00 0.000E+00

     total cpu time spent up to now is     2548.3 secs

     total energy              =    -164.25223420 Ry
     Harris-Foulkes estimate   =    -164.25383506 Ry
     estimated scf accuracy    <       0.79454196 Ry

     iteration # 22     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.354E+00 0.000E+00

     total cpu time spent up to now is     2656.0 secs

     total energy              =    -164.26631201 Ry
     Harris-Foulkes estimate   =    -164.25232246 Ry
     estimated scf accuracy    <       0.79540135 Ry

     iteration # 23     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.319E+00 0.000E+00

     total cpu time spent up to now is     2774.6 secs

     total energy              =    -164.28991201 Ry
     Harris-Foulkes estimate   =    -164.26652441 Ry
     estimated scf accuracy    <       0.83116667 Ry

     iteration # 24     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  4.0

     negative rho (up, down):  0.403E+00 0.000E+00

     total cpu time spent up to now is     2898.4 secs

     total energy              =    -164.22655723 Ry
     Harris-Foulkes estimate   =    -164.29055212 Ry
     estimated scf accuracy    <       0.91437314 Ry

     iteration # 25     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  6.0

     negative rho (up, down):  0.420E+00 0.000E+00

     total cpu time spent up to now is     3023.0 secs

     total energy              =    -164.21651622 Ry
     Harris-Foulkes estimate   =    -164.22944223 Ry
     estimated scf accuracy    <       0.60592760 Ry

     iteration # 26     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.362E+00 0.000E+00

     total cpu time spent up to now is     3172.9 secs

     total energy              =    -164.21338795 Ry
     Harris-Foulkes estimate   =    -164.21905810 Ry
     estimated scf accuracy    <       0.13948108 Ry

     iteration # 27     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.371E+00 0.000E+00

     total cpu time spent up to now is     3282.9 secs

     total energy              =    -164.22585934 Ry
     Harris-Foulkes estimate   =    -164.21793327 Ry
     estimated scf accuracy    <       0.15504363 Ry

     iteration # 28     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  6.0

     negative rho (up, down):  0.422E+00 0.000E+00

     total cpu time spent up to now is     3445.6 secs

     total energy              =    -164.19938481 Ry
     Harris-Foulkes estimate   =    -164.23191237 Ry
     estimated scf accuracy    <       0.63749745 Ry

     iteration # 29     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  8.0

     negative rho (up, down):  0.248E+00 0.000E+00

     total cpu time spent up to now is     3611.6 secs

     total energy              =    -164.20590718 Ry
     Harris-Foulkes estimate   =    -164.22160964 Ry
     estimated scf accuracy    <       0.38973287 Ry

     iteration # 30     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.236E+00 0.000E+00

     total cpu time spent up to now is     3783.7 secs

     total energy              =    -164.21201614 Ry
     Harris-Foulkes estimate   =    -164.21400089 Ry
     estimated scf accuracy    <       0.12094521 Ry

     iteration # 31     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.226E+00 0.000E+00

     total cpu time spent up to now is     3956.3 secs

     total energy              =    -164.21567892 Ry
     Harris-Foulkes estimate   =    -164.21207498 Ry
     estimated scf accuracy    <       0.11243637 Ry

     iteration # 32     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.223E+00 0.000E+00

     total cpu time spent up to now is     4088.6 secs

     total energy              =    -164.21542762 Ry
     Harris-Foulkes estimate   =    -164.21578899 Ry
     estimated scf accuracy    <       0.12613100 Ry

     iteration # 33     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.187E+00 0.000E+00

     total cpu time spent up to now is     4188.5 secs

     total energy              =    -164.21015585 Ry
     Harris-Foulkes estimate   =    -164.21546502 Ry
     estimated scf accuracy    <       0.12737833 Ry

     iteration # 34     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.135E+00 0.000E+00

     total cpu time spent up to now is     4351.1 secs

     total energy              =    -164.20442290 Ry
     Harris-Foulkes estimate   =    -164.21023735 Ry
     estimated scf accuracy    <       0.11292930 Ry

     iteration # 35     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  6.0

     negative rho (up, down):  0.936E-01 0.000E+00

     total cpu time spent up to now is     4514.2 secs

     total energy              =    -164.21129503 Ry
     Harris-Foulkes estimate   =    -164.21924854 Ry
     estimated scf accuracy    <       0.49217640 Ry

     iteration # 36     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.902E-01 0.000E+00

     total cpu time spent up to now is     4714.1 secs

     total energy              =    -164.20281400 Ry
     Harris-Foulkes estimate   =    -164.21136776 Ry
     estimated scf accuracy    <       0.47055531 Ry

     iteration # 37     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.814E-01 0.000E+00

     total cpu time spent up to now is     4931.2 secs

     total energy              =    -164.21156237 Ry
     Harris-Foulkes estimate   =    -164.21187492 Ry
     estimated scf accuracy    <       0.10990792 Ry

     iteration # 38     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.406E-01 0.000E+00

     total cpu time spent up to now is     5166.8 secs

     total energy              =    -164.20645988 Ry
     Harris-Foulkes estimate   =    -164.21157395 Ry
     estimated scf accuracy    <       0.10926930 Ry

     iteration # 39     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  6.0

     negative rho (up, down):  0.341E-01 0.000E+00

     total cpu time spent up to now is     5413.1 secs

     total energy              =    -164.21574301 Ry
     Harris-Foulkes estimate   =    -164.21344235 Ry
     estimated scf accuracy    <       0.27478375 Ry

     iteration # 40     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.309E-01 0.000E+00

     total cpu time spent up to now is     5655.5 secs

     total energy              =    -164.21958793 Ry
     Harris-Foulkes estimate   =    -164.21577825 Ry
     estimated scf accuracy    <       0.28286833 Ry

     iteration # 41     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  5.0

     negative rho (up, down):  0.327E-01 0.000E+00

     total cpu time spent up to now is     5957.4 secs

     total energy              =    -164.22091511 Ry
     Harris-Foulkes estimate   =    -164.22094075 Ry
     estimated scf accuracy    <       0.54581249 Ry

     iteration # 42     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.405E-01 0.000E+00

     total cpu time spent up to now is     6198.6 secs

     total energy              =    -164.21754105 Ry
     Harris-Foulkes estimate   =    -164.22092544 Ry
     estimated scf accuracy    <       0.54601750 Ry

     iteration # 43     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.602E-01 0.000E+00

     total cpu time spent up to now is     6415.8 secs

     total energy              =    -164.20646934 Ry
     Harris-Foulkes estimate   =    -164.21755339 Ry
     estimated scf accuracy    <       0.53672777 Ry

     iteration # 44     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.07E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.470E-01 0.000E+00

     total cpu time spent up to now is     6604.1 secs

     total energy              =    -164.21111152 Ry
     Harris-Foulkes estimate   =    -164.21102604 Ry
     estimated scf accuracy    <       0.00396069 Ry

     iteration # 45     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.50E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.439E-01 0.000E+00

     total cpu time spent up to now is     6807.7 secs

     total energy              =    -164.21093407 Ry
     Harris-Foulkes estimate   =    -164.21112588 Ry
     estimated scf accuracy    <       0.00446715 Ry

     iteration # 46     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.50E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.397E-01 0.000E+00

     total cpu time spent up to now is     7037.3 secs

     total energy              =    -164.21108342 Ry
     Harris-Foulkes estimate   =    -164.21094596 Ry
     estimated scf accuracy    <       0.00400352 Ry

     iteration # 47     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.50E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.375E-01 0.000E+00

     total cpu time spent up to now is     7357.6 secs

     total energy              =    -164.21085499 Ry
     Harris-Foulkes estimate   =    -164.21109603 Ry
     estimated scf accuracy    <       0.00508252 Ry

     iteration # 48     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.50E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.368E-01 0.000E+00

     total cpu time spent up to now is     7756.3 secs

     total energy              =    -164.21074962 Ry
     Harris-Foulkes estimate   =    -164.21086982 Ry
     estimated scf accuracy    <       0.00459135 Ry

     iteration # 49     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.50E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.393E-01 0.000E+00

     total cpu time spent up to now is     8036.1 secs

     total energy              =    -164.21072338 Ry
     Harris-Foulkes estimate   =    -164.21075761 Ry
     estimated scf accuracy    <       0.00389029 Ry

     iteration # 50     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.40E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.406E-01 0.000E+00

     total cpu time spent up to now is     8332.4 secs

     total energy              =    -164.21072738 Ry
     Harris-Foulkes estimate   =    -164.21073486 Ry
     estimated scf accuracy    <       0.00329484 Ry

     iteration # 51     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.379E-01 0.000E+00

     total cpu time spent up to now is     8511.7 secs

     total energy              =    -164.20979759 Ry
     Harris-Foulkes estimate   =    -164.21128390 Ry
     estimated scf accuracy    <       0.04344935 Ry

     iteration # 52     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  7.0

     negative rho (up, down):  0.232E-01 0.000E+00

     total cpu time spent up to now is     8794.9 secs

     total energy              =    -164.21123266 Ry
     Harris-Foulkes estimate   =    -164.21134314 Ry
     estimated scf accuracy    <       0.05457770 Ry

     iteration # 53     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.115E-01 0.000E+00

     total cpu time spent up to now is     9093.1 secs

     total energy              =    -164.21093735 Ry
     Harris-Foulkes estimate   =    -164.21124012 Ry
     estimated scf accuracy    <       0.05462233 Ry

     iteration # 54     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.984E-02 0.000E+00

     total cpu time spent up to now is     9462.2 secs

     total energy              =    -164.21056546 Ry
     Harris-Foulkes estimate   =    -164.21094200 Ry
     estimated scf accuracy    <       0.05351551 Ry

     iteration # 55     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.957E-02 0.000E+00

     total cpu time spent up to now is     9752.2 secs

     total energy              =    -164.21064211 Ry
     Harris-Foulkes estimate   =    -164.21057226 Ry
     estimated scf accuracy    <       0.05100079 Ry

     iteration # 56     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.966E-02 0.000E+00

     total cpu time spent up to now is    10045.7 secs

     total energy              =    -164.21062063 Ry
     Harris-Foulkes estimate   =    -164.21064688 Ry
     estimated scf accuracy    <       0.05076234 Ry

     iteration # 57     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.987E-02 0.000E+00

     total cpu time spent up to now is    10344.2 secs

     total energy              =    -164.21060878 Ry
     Harris-Foulkes estimate   =    -164.21062331 Ry
     estimated scf accuracy    <       0.04996546 Ry

     iteration # 58     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.941E-02 0.000E+00

     total cpu time spent up to now is    10568.4 secs

     total energy              =    -164.21052897 Ry
     Harris-Foulkes estimate   =    -164.21061241 Ry
     estimated scf accuracy    <       0.04909052 Ry

     iteration # 59     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.936E-02 0.000E+00

     total cpu time spent up to now is    11067.8 secs

     total energy              =    -164.20995009 Ry
     Harris-Foulkes estimate   =    -164.21053424 Ry
     estimated scf accuracy    <       0.04761250 Ry

     iteration # 60     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.780E-02 0.000E+00

     total cpu time spent up to now is    11403.5 secs

     total energy              =    -164.21058277 Ry
     Harris-Foulkes estimate   =    -164.21074142 Ry
     estimated scf accuracy    <       0.01073034 Ry

     iteration # 61     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.684E-02 0.000E+00

     total cpu time spent up to now is    11785.0 secs

     total energy              =    -164.21032676 Ry
     Harris-Foulkes estimate   =    -164.21058602 Ry
     estimated scf accuracy    <       0.01015186 Ry

     iteration # 62     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.517E-02 0.000E+00

     total cpu time spent up to now is    12180.4 secs

     total energy              =    -164.21076126 Ry
     Harris-Foulkes estimate   =    -164.21081189 Ry
     estimated scf accuracy    <       0.02285913 Ry

     iteration # 63     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.420E-02 0.000E+00

     total cpu time spent up to now is    12665.3 secs

     total energy              =    -164.21076325 Ry
     Harris-Foulkes estimate   =    -164.21076213 Ry
     estimated scf accuracy    <       0.02278043 Ry

     iteration # 64     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.388E-02 0.000E+00

     total cpu time spent up to now is    13109.8 secs

     total energy              =    -164.21081511 Ry
     Harris-Foulkes estimate   =    -164.21076356 Ry
     estimated scf accuracy    <       0.02285075 Ry

     iteration # 65     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is    13352.2 secs

     total energy              =    -164.21069282 Ry
     Harris-Foulkes estimate   =    -164.21081541 Ry
     estimated scf accuracy    <       0.02318824 Ry

     iteration # 66     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.337E-02 0.000E+00

     total cpu time spent up to now is    13643.3 secs

     total energy              =    -164.21066785 Ry
     Harris-Foulkes estimate   =    -164.21069355 Ry
     estimated scf accuracy    <       0.02277478 Ry

     iteration # 67     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is    13973.7 secs

     total energy              =    -164.21070121 Ry
     Harris-Foulkes estimate   =    -164.21066830 Ry
     estimated scf accuracy    <       0.02251806 Ry

     iteration # 68     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.302E-02 0.000E+00

     total cpu time spent up to now is    14284.2 secs

     total energy              =    -164.21089598 Ry
     Harris-Foulkes estimate   =    -164.21070148 Ry
     estimated scf accuracy    <       0.02248576 Ry

     iteration # 69     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.239E-02 0.000E+00

     total cpu time spent up to now is    14805.1 secs

     total energy              =    -164.21075751 Ry
     Harris-Foulkes estimate   =    -164.21089721 Ry
     estimated scf accuracy    <       0.02334172 Ry

     iteration # 70     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.184E-01 0.000E+00

     total cpu time spent up to now is    15119.6 secs

     total energy              =    -164.20980342 Ry
     Harris-Foulkes estimate   =    -164.21075827 Ry
     estimated scf accuracy    <       0.02306255 Ry

     iteration # 71     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  7.0

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    15363.3 secs

     total energy              =    -164.20846205 Ry
     Harris-Foulkes estimate   =    -164.21135350 Ry
     estimated scf accuracy    <       0.08439569 Ry

     iteration # 72     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  8.0

     negative rho (up, down):  0.234E-02 0.000E+00

     total cpu time spent up to now is    15687.9 secs

     total energy              =    -164.21084101 Ry
     Harris-Foulkes estimate   =    -164.21143737 Ry
     estimated scf accuracy    <       0.10100239 Ry

     iteration # 73     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.310E-02 0.000E+00

     total cpu time spent up to now is    15949.4 secs

     total energy              =    -164.21060254 Ry
     Harris-Foulkes estimate   =    -164.21084582 Ry
     estimated scf accuracy    <       0.09866071 Ry

     iteration # 74     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.264E-02 0.000E+00

     total cpu time spent up to now is    16216.6 secs

     total energy              =    -164.21077433 Ry
     Harris-Foulkes estimate   =    -164.21060697 Ry
     estimated scf accuracy    <       0.09739615 Ry

     iteration # 75     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.324E-02 0.000E+00

     total cpu time spent up to now is    16515.1 secs

     total energy              =    -164.21055515 Ry
     Harris-Foulkes estimate   =    -164.21077722 Ry
     estimated scf accuracy    <       0.09699077 Ry

     iteration # 76     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.310E-02 0.000E+00

     total cpu time spent up to now is    16725.9 secs

     total energy              =    -164.21060239 Ry
     Harris-Foulkes estimate   =    -164.21056312 Ry
     estimated scf accuracy    <       0.09349689 Ry

     iteration # 77     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.326E-02 0.000E+00

     total cpu time spent up to now is    16952.6 secs

     total energy              =    -164.21076381 Ry
     Harris-Foulkes estimate   =    -164.21060967 Ry
     estimated scf accuracy    <       0.09304243 Ry

     iteration # 78     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.222E-02 0.000E+00

     total cpu time spent up to now is    17351.2 secs

     total energy              =    -164.21053550 Ry
     Harris-Foulkes estimate   =    -164.21076772 Ry
     estimated scf accuracy    <       0.09154331 Ry

     iteration # 79     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.478E-02 0.000E+00

     total cpu time spent up to now is    17586.1 secs

     total energy              =    -164.21058345 Ry
     Harris-Foulkes estimate   =    -164.21054209 Ry
     estimated scf accuracy    <       0.08944216 Ry

     iteration # 80     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.151E-01 0.000E+00

     total cpu time spent up to now is    17733.6 secs

     total energy              =    -164.21062217 Ry
     Harris-Foulkes estimate   =    -164.21058975 Ry
     estimated scf accuracy    <       0.08858707 Ry

     iteration # 81     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.378E-02 0.000E+00

     total cpu time spent up to now is    18036.7 secs

     total energy              =    -164.21139312 Ry
     Harris-Foulkes estimate   =    -164.21063080 Ry
     estimated scf accuracy    <       0.08871069 Ry

     iteration # 82     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.254E-02 0.000E+00

     total cpu time spent up to now is    18431.7 secs

     total energy              =    -164.21125901 Ry
     Harris-Foulkes estimate   =    -164.21139858 Ry
     estimated scf accuracy    <       0.08999058 Ry

     iteration # 83     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.438E-02 0.000E+00

     total cpu time spent up to now is    18709.5 secs

     total energy              =    -164.21103499 Ry
     Harris-Foulkes estimate   =    -164.21126159 Ry
     estimated scf accuracy    <       0.08990553 Ry

     iteration # 84     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.113E-01 0.000E+00

     total cpu time spent up to now is    18938.0 secs

     total energy              =    -164.20902695 Ry
     Harris-Foulkes estimate   =    -164.21103678 Ry
     estimated scf accuracy    <       0.08899964 Ry

     iteration # 85     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  7.0

     negative rho (up, down):  0.209E-02 0.000E+00

     total cpu time spent up to now is    19308.2 secs

     total energy              =    -164.21034280 Ry
     Harris-Foulkes estimate   =    -164.21031265 Ry
     estimated scf accuracy    <       0.01108954 Ry

     iteration # 86     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.363E-02 0.000E+00

     total cpu time spent up to now is    19541.4 secs

     total energy              =    -164.21036417 Ry
     Harris-Foulkes estimate   =    -164.21038205 Ry
     estimated scf accuracy    <       0.00959644 Ry

     iteration # 87     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.110E-02 0.000E+00

     total cpu time spent up to now is    19998.7 secs

     total energy              =    -164.21022734 Ry
     Harris-Foulkes estimate   =    -164.21037764 Ry
     estimated scf accuracy    <       0.00915982 Ry

     iteration # 88     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    20409.3 secs

     total energy              =    -164.21084644 Ry
     Harris-Foulkes estimate   =    -164.21089824 Ry
     estimated scf accuracy    <       0.03884540 Ry

     iteration # 89     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.167E-02 0.000E+00

     total cpu time spent up to now is    20732.3 secs

     total energy              =    -164.21078530 Ry
     Harris-Foulkes estimate   =    -164.21084774 Ry
     estimated scf accuracy    <       0.03874206 Ry

     iteration # 90     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.258E-02 0.000E+00

     total cpu time spent up to now is    21145.6 secs

     total energy              =    -164.21052030 Ry
     Harris-Foulkes estimate   =    -164.21078594 Ry
     estimated scf accuracy    <       0.03825158 Ry

     iteration # 91     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.223E-02 0.000E+00

     total cpu time spent up to now is    21577.7 secs

     total energy              =    -164.21069003 Ry
     Harris-Foulkes estimate   =    -164.21052420 Ry
     estimated scf accuracy    <       0.03657902 Ry

     iteration # 92     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.251E-02 0.000E+00

     total cpu time spent up to now is    21875.8 secs

     total energy              =    -164.21080745 Ry
     Harris-Foulkes estimate   =    -164.21069265 Ry
     estimated scf accuracy    <       0.03674746 Ry

     iteration # 93     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.275E-02 0.000E+00

     total cpu time spent up to now is    22294.5 secs

     total energy              =    -164.21076543 Ry
     Harris-Foulkes estimate   =    -164.21080799 Ry
     estimated scf accuracy    <       0.03694293 Ry

     iteration # 94     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.325E-02 0.000E+00

     total cpu time spent up to now is    22619.1 secs

     total energy              =    -164.21077896 Ry
     Harris-Foulkes estimate   =    -164.21076581 Ry
     estimated scf accuracy    <       0.03662120 Ry

     iteration # 95     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.303E-02 0.000E+00

     total cpu time spent up to now is    23129.3 secs

     total energy              =    -164.21068812 Ry
     Harris-Foulkes estimate   =    -164.21077937 Ry
     estimated scf accuracy    <       0.03650658 Ry

     iteration # 96     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.478E-01 0.000E+00

     total cpu time spent up to now is    23390.8 secs

     total energy              =    -164.20865245 Ry
     Harris-Foulkes estimate   =    -164.21068945 Ry
     estimated scf accuracy    <       0.03557404 Ry

     iteration # 97     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  7.0

     negative rho (up, down):  0.652E-02 0.000E+00

     total cpu time spent up to now is    23699.9 secs

     total energy              =    -164.20740435 Ry
     Harris-Foulkes estimate   =    -164.21449559 Ry
     estimated scf accuracy    <       0.30782103 Ry

     iteration # 98     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  8.0

     negative rho (up, down):  0.748E-02 0.000E+00

     total cpu time spent up to now is    23993.8 secs

     total energy              =    -164.21051773 Ry
     Harris-Foulkes estimate   =    -164.21067868 Ry
     estimated scf accuracy    <       0.00545971 Ry

     iteration # 99     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.637E-02 0.000E+00

     total cpu time spent up to now is    24280.0 secs

     total energy              =    -164.21026438 Ry
     Harris-Foulkes estimate   =    -164.21052653 Ry
     estimated scf accuracy    <       0.00458159 Ry

     iteration #100     ecut=   100.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.58E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.234E-02 0.000E+00

     total cpu time spent up to now is    24873.7 secs

     total energy              =    -164.20993828 Ry
     Harris-Foulkes estimate   =    -164.21137926 Ry
     estimated scf accuracy    <       0.09073005 Ry

     End of self-consistent calculation

     convergence NOT achieved after 100 iterations: stopping

     Writing output data file GEPH_ndisp_4.save
 
     init_run     :     17.32s CPU     18.38s WALL (       1 calls)
     electrons    :  24000.74s CPU  24854.76s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      9.40s CPU     10.29s WALL (       1 calls)
     potinit      :      0.59s CPU      0.63s WALL (       1 calls)

     Called by electrons:
     c_bands      :   1017.76s CPU   1104.51s WALL (     100 calls)
     sum_band     :    249.50s CPU    265.79s WALL (     100 calls)
     v_of_rho     :     21.94s CPU     23.21s WALL (     101 calls)
     mix_rho      :  22606.27s CPU  23341.96s WALL (     100 calls)

     Called by c_bands:
     init_us_2    :      4.07s CPU      4.35s WALL (     201 calls)
     cegterg      :   1015.32s CPU   1101.90s WALL (     100 calls)

     Called by *egterg:
     h_psi        :    915.95s CPU    990.77s WALL (     362 calls)
     g_psi        :      3.63s CPU      3.64s WALL (     261 calls)
     cdiaghg      :      3.06s CPU      3.20s WALL (     361 calls)

     Called by h_psi:
     add_vuspsi   :      4.96s CPU      4.99s WALL (     362 calls)

     General routines
     calbec       :      6.53s CPU      6.55s WALL (     362 calls)
     fft          :     43.86s CPU     46.04s WALL (     404 calls)
     ffts         :  14848.39s CPU  15571.74s WALL (  140214 calls)
     fftw         :   1014.77s CPU   1104.66s WALL (   19042 calls)
     davcio       :      0.00s CPU      1.54s WALL (     100 calls)
 
     Parallel routines
     fft_scatter  :   7020.48s CPU   7446.41s WALL (  159660 calls)
 
     PWSCF        :     6h40m CPU        6h54m WALL

 
   This run was terminated on:   5:49:11  10Apr2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pwi2xsf.png
Type: image/png
Size: 36202 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140410/3d410e69/attachment.png>


More information about the users mailing list