[Pw_forum] Relaxation error with force=NAN in PWSCF v.5.0.2 (svn rev. 9656)

Paolo Giannozzi paolo.giannozzi at uniud.it
Thu Jan 16 09:17:07 CET 2014


I can't reproduce your problem

P.

On Tue, 2014-01-14 at 11:38 -0600, Ning Shen wrote:
> Hi, PWSCF maters,
> 
> 
> I am running a test job with Germanane. The lattice information is
> from 
> http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell
> with it. 
> 
> 
> 
> I have tested with unitcell which works fine with attached input file
> 
> 
>  but has problem with supcercell with attached input and output for
> details.
> 
> 
> Simply speaking, force is Nan while ends properly with converged
> optimization
> 
> 
>      negative rho (up, down):  0.823E+00 0.000E+00
>      atom    1 type  1   force =            NaN           NaN
> NaN
>      atom    2 type  2   force =            NaN           NaN
> NaN
>      atom    3 type  1   force =            NaN           NaN
> NaN
>      atom    4 type  2   force =            NaN           NaN
> NaN
>      atom    5 type  1   force =            NaN           NaN
> NaN
>      atom    6 type  2   force =            NaN           NaN
> NaN
>      atom    7 type  1   force =            NaN           NaN
> NaN
>      atom    8 type  2   force =            NaN           NaN
> NaN
>      atom    9 type  1   force =            NaN           NaN
> NaN
>      atom   10 type  2   force =            NaN           NaN
> NaN
>      atom   11 type  1   force =            NaN           NaN
> NaN
> ...
>      atom   63 type  1   force =            NaN           NaN
> NaN
>      atom   64 type  2   force =            NaN           NaN
> NaN
> 
> 
>      Total force =          NaN     Total SCF correction =
> 0.000074
> 
> 
>      BFGS Geometry Optimization
> 
> 
>      bfgs converged in   1 scf cycles and   0 bfgs steps
>      (criteria: energy < 0.10E-05, force < 0.40E-03)
> 
> 
>      End of BFGS Geometry Optimization
> 
> 
> The software info is :      Program PWSCF v.5.0.2 (svn rev. 9656) 
> hardware is : Intel node system (https://www.xsede.org/tacc-stampede 
> 
> 
> I have tested with more k point, like 10 10 1 
> or add nosym=true to input file but still the same error. 
> 
> 
> Can you please help me to see what went wrong? 
> 
> 
> Many thanks
> 
> 
> Leo
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 10684) starts on 16Jan2014 at  7:16:24 

     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

     Parallel version (MPI & OpenMP), running on    1024 processor cores
     Number of MPI processes:               256
     Threads/MPI process:                     4
     R & G space division:  proc/nbgrp/npool/nimage =     256
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card     ION_DYNAMICS='BFGS' ignored
Warning: card  / ignored

     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
               file Ge.pbe-kjpaw.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     ELPA distributed-memory algorithm (size of sub-group: 11* 11 procs)

     Found symmetry operation: I + ( -0.5000  0.2500  0.0000)
     This is a supercell, fractional translations are disabled
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         196      65     16                67340    12932    1680
     Max         197      66     17                67363    13004    1707
     Sum       50371   16807   4315             17242035  3318387  434545
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =      30.6136  a.u.
     unit-cell volume          =   46871.6798 (a.u.)^3
     number of atoms/cell      =           64
     number of atomic types    =            2
     number of electrons       =       160.00
     number of Kohn-Sham states=           96
     kinetic-energy cutoff     =      65.0000  Ry
     charge density cutoff     =     780.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0)

     celldm(1)=  30.613561  celldm(2)=   0.000000  celldm(3)=   1.886420
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.886420 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.530105 )  


     PseudoPot. # 1 for Ge read from file:
     /fermi/home/userexternal/pgiannoz/Tests/pseudo/Ge.pbe-kjpaw.UPF
     MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1207 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  H read from file:
     /fermi/home/userexternal/pgiannoz/Tests/pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ge             4.00    72.61000     Ge( 1.00)
        H              1.00     1.00794      H( 1.00)

     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ge  tau(   1) = (   0.3750000   0.0721688   0.9224908  )
         2           H   tau(   2) = (   0.3750000   0.0721688   0.8226963  )
         3           Ge  tau(   3) = (  -0.1250000   0.3608439   0.9639291  )
         4           H   tau(   4) = (  -0.1250000   0.3608439   1.0637236  )
         5           Ge  tau(   5) = (   0.7500001   0.2886752   0.9224908  )
         6           H   tau(   6) = (   0.7500001   0.2886752   0.8226963  )
         7           Ge  tau(   7) = (   0.2500000   0.5773503   0.9639291  )
         8           H   tau(   8) = (   0.2500000   0.5773503   1.0637236  )
         9           Ge  tau(   9) = (   0.3750000   0.5051815   0.9224908  )
        10           H   tau(  10) = (   0.3750000   0.5051815   0.8226963  )
        11           Ge  tau(  11) = (  -0.1250000   0.7938567   0.9639291  )
        12           H   tau(  12) = (  -0.1250000   0.7938567   1.0637236  )
        13           Ge  tau(  13) = (   0.6250000   0.5051815   0.9224908  )
        14           H   tau(  14) = (   0.6250000   0.5051815   0.8226963  )
        15           Ge  tau(  15) = (   0.1250000   0.7938567   0.9639291  )
        16           H   tau(  16) = (   0.1250000   0.7938567   1.0637236  )
        17           Ge  tau(  17) = (   0.6250000   0.0721688   0.9224908  )
        18           H   tau(  18) = (   0.6250000   0.0721688   0.8226963  )
        19           Ge  tau(  19) = (   0.1250000   0.3608439   0.9639291  )
        20           H   tau(  20) = (   0.1250000   0.3608439   1.0637236  )
        21           Ge  tau(  21) = (   0.2500000   0.2886752   0.9224908  )
        22           H   tau(  22) = (   0.2500000   0.2886752   0.8226963  )
        23           Ge  tau(  23) = (  -0.2500000   0.5773503   0.9639291  )
        24           H   tau(  24) = (  -0.2500000   0.5773503   1.0637236  )
        25           Ge  tau(  25) = (   0.0000000   0.1443376   0.9639291  )
        26           H   tau(  26) = (   0.0000000   0.1443376   1.0637236  )
        27           Ge  tau(  27) = (   0.0000000   0.2886752   0.9224908  )
        28           H   tau(  28) = (   0.0000000   0.2886752   0.8226963  )
        29           Ge  tau(  29) = (   0.3750000   0.7938567   0.9639291  )
        30           H   tau(  30) = (   0.3750000   0.7938567   1.0637236  )
        31           Ge  tau(  31) = (   0.2500000   0.7216879   0.9224908  )
        32           H   tau(  32) = (   0.2500000   0.7216879   0.8226963  )
        33           Ge  tau(  33) = (  -0.3750000   0.7938567   0.9639291  )
        34           H   tau(  34) = (  -0.3750000   0.7938567   1.0637236  )
        35           Ge  tau(  35) = (  -0.2500000   0.7216879   0.9224908  )
        36           H   tau(  36) = (  -0.2500000   0.7216879   0.8226963  )
        37           Ge  tau(  37) = (   0.1250000   0.0721688   0.9224908  )
        38           H   tau(  38) = (   0.1250000   0.0721688   0.8226963  )
        39           Ge  tau(  39) = (   0.2500000   0.1443376   0.9639291  )
        40           H   tau(  40) = (   0.2500000   0.1443376   1.0637236  )
        41           Ge  tau(  41) = (   0.8750001   0.0721688   0.9224908  )
        42           H   tau(  42) = (   0.8750001   0.0721688   0.8226963  )
        43           Ge  tau(  43) = (   0.7500001   0.1443376   0.9639291  )
        44           H   tau(  44) = (   0.7500001   0.1443376   1.0637236  )
        45           Ge  tau(  45) = (   0.5000000   0.7216879   0.9224908  )
        46           H   tau(  46) = (   0.5000000   0.7216879   0.8226963  )
        47           Ge  tau(  47) = (   0.5000000   0.5773503   0.9639291  )
        48           H   tau(  48) = (   0.5000000   0.5773503   1.0637236  )
        49           Ge  tau(  49) = (   0.5000000   0.1443376   0.9639291  )
        50           H   tau(  50) = (   0.5000000   0.1443376   1.0637236  )
        51           Ge  tau(  51) = (   0.6250000   0.3608439   0.9639291  )
        52           H   tau(  52) = (   0.6250000   0.3608439   1.0637236  )
        53           Ge  tau(  53) = (   0.3750000   0.3608439   0.9639291  )
        54           H   tau(  54) = (   0.3750000   0.3608439   1.0637236  )
        55           Ge  tau(  55) = (   0.5000000   0.2886752   0.9224908  )
        56           H   tau(  56) = (   0.5000000   0.2886752   0.8226963  )
        57           Ge  tau(  57) = (  -0.1250000   0.5051815   0.9224908  )
        58           H   tau(  58) = (  -0.1250000   0.5051815   0.8226963  )
        59           Ge  tau(  59) = (   0.1250000   0.5051815   0.9224908  )
        60           H   tau(  60) = (   0.1250000   0.5051815   0.8226963  )
        61           Ge  tau(  61) = (   0.0000000   0.7216879   0.9224908  )
        62           H   tau(  62) = (   0.0000000   0.7216879   0.8226963  )
        63           Ge  tau(  63) = (   0.0000000   0.5773503   0.9639291  )
        64           H   tau(  64) = (   0.0000000   0.5773503   1.0637236  )

     number of k points=     5  gaussian smearing, width (Ry)=  0.0001
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0800000
        k(    2) = (   0.0000000   0.2309401   0.0000000), wk =   0.4800000
        k(    3) = (   0.0000000   0.4618802   0.0000000), wk =   0.4800000
        k(    4) = (   0.2000000   0.3464102   0.0000000), wk =   0.4800000
        k(    5) = (   0.2000000   0.5773503   0.0000000), wk =   0.4800000

     Dense  grid: 17242035 G-vectors     FFT dimensions: ( 280, 280, 528)

     Smooth grid:  3318387 G-vectors     FFT dimensions: ( 160, 160, 308)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         2.37 Mb     (    1616,   96)
        NL pseudopotentials             7.89 Mb     (    1616,  320)
        Each V/rho on FFT grid          3.59 Mb     (  235200)
        Each G-vector array             0.51 Mb     (   67355)
        G-vector shells                 0.25 Mb     (   33063)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        18.94 Mb     (    1616,  768)
        Each subspace H/S matrix        0.07 Mb     (      69,   69)
        Each <psi_i|beta_j> matrix      0.47 Mb     (     320,   96)
        Arrays for rho mixing          28.71 Mb     (  235200,    8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.329508

     starting charge  159.97517, renormalised to  160.00000

     negative rho (up, down):  3.296E-01 0.000E+00
     Starting wfc are  160 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is      157.4 secs

     per-process dynamical memory:    71.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.2

     negative rho (up, down):  5.857E-01 0.000E+00

     total cpu time spent up to now is      190.6 secs

     total energy              =   -5288.43015724 Ry
     Harris-Foulkes estimate   =   -5289.08456001 Ry
     estimated scf accuracy    <       2.00731577 Ry

     iteration #  2     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.25E-03,  avg # of iterations =  2.0

     negative rho (up, down):  8.051E-01 0.000E+00

     total cpu time spent up to now is      214.2 secs

     total energy              =   -5288.44028431 Ry
     Harris-Foulkes estimate   =   -5288.53822602 Ry
     estimated scf accuracy    <       0.27270068 Ry

     iteration #  3     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.70E-04,  avg # of iterations =  6.8

     negative rho (up, down):  8.495E-01 0.000E+00

     total cpu time spent up to now is      246.4 secs

     total energy              =   -5288.46977555 Ry
     Harris-Foulkes estimate   =   -5288.47769027 Ry
     estimated scf accuracy    <       0.01426895 Ry

     iteration #  4     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.92E-06,  avg # of iterations = 13.6

     negative rho (up, down):  8.440E-01 0.000E+00

     total cpu time spent up to now is      294.6 secs

     total energy              =   -5288.47309890 Ry
     Harris-Foulkes estimate   =   -5288.48057327 Ry
     estimated scf accuracy    <       0.01709980 Ry

     iteration #  5     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.92E-06,  avg # of iterations =  2.2

     negative rho (up, down):  8.342E-01 0.000E+00

     total cpu time spent up to now is      320.6 secs

     total energy              =   -5288.47408959 Ry
     Harris-Foulkes estimate   =   -5288.47484459 Ry
     estimated scf accuracy    <       0.00142112 Ry

     iteration #  6     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.88E-07,  avg # of iterations =  8.2

     negative rho (up, down):  8.302E-01 0.000E+00

     total cpu time spent up to now is      354.9 secs

     total energy              =   -5288.47438215 Ry
     Harris-Foulkes estimate   =   -5288.47438629 Ry
     estimated scf accuracy    <       0.00001207 Ry

     iteration #  7     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.54E-09,  avg # of iterations =  3.4

     negative rho (up, down):  8.240E-01 0.000E+00

     total cpu time spent up to now is      387.9 secs

     total energy              =   -5288.47438983 Ry
     Harris-Foulkes estimate   =   -5288.47439143 Ry
     estimated scf accuracy    <       0.00000587 Ry

     iteration #  8     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.67E-09,  avg # of iterations =  2.0

     negative rho (up, down):  8.226E-01 0.000E+00

     total cpu time spent up to now is      413.8 secs

     total energy              =   -5288.47438973 Ry
     Harris-Foulkes estimate   =   -5288.47439093 Ry
     estimated scf accuracy    <       0.00000209 Ry

     iteration #  9     ecut=    65.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  2.0

     negative rho (up, down):  8.229E-01 0.000E+00

     total cpu time spent up to now is      440.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (414599 PWs)   bands (ev):

   -15.0716 -14.4386 -14.4385 -14.4385 -14.4385 -14.4385 -14.4385 -13.2925
   -13.2925 -13.2925 -13.2925 -13.2925 -13.2925 -13.1963 -13.1963 -13.1963
   -11.5315 -11.5315 -11.5315 -11.2682 -11.2682 -11.2682 -11.2682 -11.2682
   -11.2682 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579  -9.7602
    -7.3812  -7.3812  -7.3812  -7.1088  -7.1088  -7.1088  -7.1088  -7.1088
    -7.1088  -6.9387  -6.9387  -6.9387  -6.9387  -6.9387  -6.9387  -6.8953
    -6.8953  -6.8953  -6.8953  -6.8953  -6.8953  -6.4832  -6.4832  -6.4832
    -6.3544  -6.3544  -6.3544  -6.3544  -6.3544  -6.3544  -6.2052  -6.2052
    -6.2052  -6.2052  -6.2052  -6.2051  -6.1499  -5.5689  -5.5689  -5.5689
    -4.9731  -4.9731  -4.9731  -4.9731  -4.9731  -4.9731  -4.0702  -4.0702
    -2.9900  -2.0567  -2.0567  -2.0567  -1.7051  -1.7051  -1.7051  -1.7051
    -1.7051  -1.7051  -0.1759  -0.0787  -0.0787  -0.0786   0.2106   0.2106

          k = 0.0000 0.2309 0.0000 (414790 PWs)   bands (ev):

   -15.0457 -14.6622 -14.5370 -14.5370 -14.2923 -14.2923 -14.1740 -13.5934
   -13.5934 -13.3111 -13.2841 -13.2841 -13.2064 -13.2064 -12.9823 -12.9823
   -11.6027 -11.6027 -11.5065 -11.5065 -11.3937 -11.2937 -11.2937 -10.9385
   -10.9385 -10.3288 -10.1948 -10.1948  -9.9738  -9.9738  -9.8906  -9.7622
    -7.3912  -7.3732  -7.3732  -7.2275  -7.1962  -7.1962  -7.1843  -7.1843
    -7.1307  -7.1307  -7.0997  -7.0997  -6.9557  -6.9557  -6.7488  -6.7488
    -6.7439  -6.7439  -6.6517  -6.6517  -6.4946  -6.4946  -6.4896  -6.4826
    -6.4826  -6.4588  -6.3414  -6.3414  -6.2571  -6.2395  -6.2395  -6.1944
    -6.1944  -6.1873  -6.1873  -6.1663  -6.1506  -5.6913  -5.6913  -5.5435
    -5.1932  -5.1932  -5.1774  -4.9643  -4.9643  -4.7431  -4.5002  -4.1292
    -2.5765  -2.0459  -1.8518  -1.8518  -1.8373  -1.5889  -1.5783  -1.5783
    -1.4492  -1.4492  -0.1524  -0.0497  -0.0497  -0.0327   0.0446   0.0446

          k = 0.0000 0.4619 0.0000 (414800 PWs)   bands (ev):

   -14.9681 -14.8397 -14.5866 -14.5866 -14.1002 -14.1002 -13.8786 -13.8656
   -13.8656 -13.5739 -13.2614 -13.2614 -13.2318 -13.2318 -12.7277 -12.7277
   -11.8713 -11.8713 -11.4410 -11.4410 -11.3599 -11.3599 -11.0686 -10.6848
   -10.6405 -10.6405 -10.3895 -10.3895  -9.9346  -9.9346  -9.8067  -9.7727
    -7.4017  -7.3659  -7.3460  -7.3460  -7.2901  -7.2901  -7.2227  -7.2227
    -7.2206  -7.2206  -7.1956  -7.1956  -6.8538  -6.8538  -6.6148  -6.6148
    -6.5897  -6.5897  -6.5515  -6.5515  -6.4888  -6.4888  -6.4329  -6.4329
    -6.3978  -6.3243  -6.3065  -6.3065  -6.2449  -6.2449  -6.2015  -6.2015
    -6.1703  -6.1545  -5.9745  -5.9745  -5.9286  -5.9286  -5.8745  -5.5600
    -5.5600  -5.4681  -5.3446  -5.1996  -5.0447  -5.0447  -4.5053  -4.2877
    -2.0102  -1.9741  -1.9421  -1.6170  -1.3188  -1.3188  -1.1375  -1.1375
    -0.9541  -0.9541  -0.6115  -0.6115  -0.5277  -0.5277  -0.0831  -0.0019

          k = 0.2000 0.3464 0.0000 (414719 PWs)   bands (ev):

   -14.9939 -14.7379 -14.7378 -14.3639 -14.3639 -14.0107 -14.0107 -13.8860
   -13.5611 -13.5611 -13.4128 -13.4128 -13.1132 -13.0010 -13.0010 -12.6724
   -11.9161 -11.6115 -11.6115 -11.5803 -11.2569 -11.2569 -11.0038 -11.0038
   -10.6049 -10.5133 -10.5132 -10.1144 -10.1144  -9.8487  -9.8486  -9.7684
    -7.3865  -7.3865  -7.3403  -7.3013  -7.3013  -7.2735  -7.2735  -7.2291
    -7.2291  -7.2196  -7.1672  -6.9566  -6.9566  -6.9153  -6.7280  -6.7280
    -6.6273  -6.5158  -6.5158  -6.5051  -6.4826  -6.4812  -6.4812  -6.4395
    -6.4395  -6.3005  -6.3005  -6.2596  -6.2596  -6.2454  -6.2454  -6.1528
    -6.1494  -6.1494  -6.1046  -6.1046  -6.0059  -5.9891  -5.6389  -5.6389
    -5.3862  -5.3862  -5.3246  -5.3246  -5.0042  -4.7126  -4.7126  -4.2494
    -2.1080  -1.8308  -1.8308  -1.6973  -1.6973  -1.3975  -1.3975  -1.3257
    -1.0178  -1.0178  -0.5902  -0.5902  -0.1059   0.0190   0.0795   0.0799

          k = 0.2000 0.5774 0.0000 (414812 PWs)   bands (ev):

   -14.8909 -14.8909 -14.7632 -14.3879 -14.1454 -14.1454 -13.8051 -13.8051
   -13.7067 -13.7067 -13.4991 -13.4991 -13.0434 -13.0434 -12.8658 -12.4613
   -12.1281 -11.7596 -11.6114 -11.6114 -11.1183 -11.1183 -10.8905 -10.8905
   -10.7411 -10.7411 -10.3247 -10.3247 -10.0878  -9.8361  -9.7904  -9.7904
    -7.3794  -7.3794  -7.3491  -7.3491  -7.3140  -7.3140  -7.2944  -7.2943
    -7.2727  -7.2477  -7.0987  -7.0987  -6.8862  -6.8320  -6.7185  -6.6612
    -6.5790  -6.5402  -6.5402  -6.4430  -6.4430  -6.3772  -6.3772  -6.3719
    -6.3719  -6.3434  -6.3434  -6.3358  -6.3358  -6.2559  -6.1748  -6.1606
    -6.1606  -6.1274  -5.8853  -5.8853  -5.7464  -5.7464  -5.6970  -5.6970
    -5.6325  -5.6325  -5.5361  -5.5361  -5.3954  -4.7409  -4.4616  -4.4616
    -1.7818  -1.7818  -1.6132  -1.6132  -1.2921  -1.2921  -1.2336  -1.2336
    -1.1744  -0.6092  -0.6092  -0.4670  -0.4298  -0.4298  -0.1481  -0.1045

     the Fermi energy is    -3.6086 ev

!    total energy              =   -5288.47439024 Ry
     Harris-Foulkes estimate   =   -5288.47439021 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total all-electron energy =   -134372.710530 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -2887.29003229 Ry
     hartree contribution      =    1466.51818368 Ry
     xc contribution           =    -537.75412720 Ry
     ewald contribution        =    1252.76140102 Ry
     one-center paw contrib.   =   -4582.70981545 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  8.229E-01 0.000E+00
     atom    1 type  1   force =     0.00000139    0.00000153   -0.04354997
     atom    2 type  2   force =    -0.00000149   -0.00000067    0.02593348
     atom    3 type  1   force =     0.00000063    0.00000197    0.04354997
     atom    4 type  2   force =     0.00000017   -0.00000163   -0.02593348
     atom    5 type  1   force =    -0.00000202    0.00000044   -0.04354997
     atom    6 type  2   force =     0.00000132   -0.00000096    0.02593348
     atom    7 type  1   force =    -0.00000202   -0.00000044    0.04354997
     atom    8 type  2   force =     0.00000132    0.00000096   -0.02593348
     atom    9 type  1   force =     0.00000063   -0.00000197   -0.04354997
     atom   10 type  2   force =     0.00000017    0.00000163    0.02593348
     atom   11 type  1   force =     0.00000139   -0.00000153    0.04354997
     atom   12 type  2   force =    -0.00000149    0.00000067   -0.02593348
     atom   13 type  1   force =    -0.00000063   -0.00000197   -0.04354997
     atom   14 type  2   force =    -0.00000017    0.00000163    0.02593348
     atom   15 type  1   force =    -0.00000139   -0.00000153    0.04354997
     atom   16 type  2   force =     0.00000149    0.00000067   -0.02593348
     atom   17 type  1   force =    -0.00000139    0.00000153   -0.04354997
     atom   18 type  2   force =     0.00000149   -0.00000067    0.02593348
     atom   19 type  1   force =    -0.00000063    0.00000197    0.04354997
     atom   20 type  2   force =    -0.00000017   -0.00000163   -0.02593348
     atom   21 type  1   force =     0.00000202    0.00000044   -0.04354997
     atom   22 type  2   force =    -0.00000132   -0.00000096    0.02593348
     atom   23 type  1   force =     0.00000202   -0.00000044    0.04354997
     atom   24 type  2   force =    -0.00000132    0.00000096   -0.02593348
     atom   25 type  1   force =     0.00000000    0.00000386    0.04355199
     atom   26 type  2   force =     0.00000000   -0.00000116   -0.02593360
     atom   27 type  1   force =     0.00000000    0.00000198   -0.04354962
     atom   28 type  2   force =     0.00000000   -0.00000197    0.02593330
     atom   29 type  1   force =    -0.00000334   -0.00000193    0.04355199
     atom   30 type  2   force =     0.00000101    0.00000058   -0.02593360
     atom   31 type  1   force =    -0.00000172   -0.00000099   -0.04354962
     atom   32 type  2   force =     0.00000171    0.00000099    0.02593330
     atom   33 type  1   force =     0.00000334   -0.00000193    0.04355199
     atom   34 type  2   force =    -0.00000101    0.00000058   -0.02593360
     atom   35 type  1   force =     0.00000172   -0.00000099   -0.04354962
     atom   36 type  2   force =    -0.00000171    0.00000099    0.02593330
     atom   37 type  1   force =     0.00000334    0.00000193   -0.04355199
     atom   38 type  2   force =    -0.00000101   -0.00000058    0.02593360
     atom   39 type  1   force =     0.00000172    0.00000099    0.04354962
     atom   40 type  2   force =    -0.00000171   -0.00000099   -0.02593330
     atom   41 type  1   force =    -0.00000334    0.00000193   -0.04355199
     atom   42 type  2   force =     0.00000101   -0.00000058    0.02593360
     atom   43 type  1   force =    -0.00000172    0.00000099    0.04354962
     atom   44 type  2   force =     0.00000171   -0.00000099   -0.02593330
     atom   45 type  1   force =     0.00000000   -0.00000386   -0.04355199
     atom   46 type  2   force =     0.00000000    0.00000116    0.02593360
     atom   47 type  1   force =     0.00000000   -0.00000198    0.04354962
     atom   48 type  2   force =     0.00000000    0.00000197   -0.02593330
     atom   49 type  1   force =     0.00000000   -0.00000051    0.04354781
     atom   50 type  2   force =     0.00000000   -0.00000032   -0.02593255
     atom   51 type  1   force =     0.00000044    0.00000026    0.04354781
     atom   52 type  2   force =     0.00000028    0.00000016   -0.02593255
     atom   53 type  1   force =    -0.00000044    0.00000026    0.04354781
     atom   54 type  2   force =    -0.00000028    0.00000016   -0.02593255
     atom   55 type  1   force =     0.00000000    0.00000000   -0.04354934
     atom   56 type  2   force =     0.00000000    0.00000000    0.02593298
     atom   57 type  1   force =    -0.00000044   -0.00000026   -0.04354781
     atom   58 type  2   force =    -0.00000028   -0.00000016    0.02593255
     atom   59 type  1   force =     0.00000044   -0.00000026   -0.04354781
     atom   60 type  2   force =     0.00000028   -0.00000016    0.02593255
     atom   61 type  1   force =     0.00000000    0.00000051   -0.04354781
     atom   62 type  2   force =     0.00000000    0.00000032    0.02593255
     atom   63 type  1   force =     0.00000000    0.00000000    0.04354934
     atom   64 type  2   force =     0.00000000    0.00000000   -0.02593298

     Total force =     0.286726     Total SCF correction =     0.000128

     Writing output data file SL_GeH.save
 
     init_run     :    153.83s CPU    153.83s WALL (       1 calls)
     electrons    :    289.82s CPU    289.82s WALL (       1 calls)
     forces       :     42.42s CPU     42.42s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     12.19s CPU     12.19s WALL (       1 calls)
     potinit      :     19.51s CPU     19.51s WALL (       1 calls)

     Called by electrons:
     c_bands      :    199.90s CPU    199.90s WALL (       9 calls)
     sum_band     :     37.69s CPU     37.69s WALL (       9 calls)
     v_of_rho     :     10.87s CPU     10.87s WALL (      10 calls)
     newd         :     36.69s CPU     36.69s WALL (      10 calls)
     mix_rho      :      0.71s CPU      0.71s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      1.61s CPU      1.61s WALL (     100 calls)
     cegterg      :    193.15s CPU    193.15s WALL (      45 calls)

     Called by *egterg:
     h_psi        :    130.45s CPU    130.45s WALL (     262 calls)
     s_psi        :      4.74s CPU      4.74s WALL (     262 calls)
     g_psi        :      3.90s CPU      3.90s WALL (     212 calls)
     cdiaghg      :     34.47s CPU     34.47s WALL (     257 calls)

     Called by h_psi:
     add_vuspsi   :      4.97s CPU      4.97s WALL (     262 calls)

     General routines
     calbec       :      6.04s CPU      6.04s WALL (     312 calls)
     fft          :     13.26s CPU     13.26s WALL (     167 calls)
     ffts         :      0.14s CPU      0.14s WALL (      19 calls)
     fftw         :    121.52s CPU    121.53s WALL (   30098 calls)
     interpolate  :      0.80s CPU      0.80s WALL (      19 calls)
     davcio       :      0.06s CPU      0.06s WALL (       5 calls)
 
     Parallel routines
     fft_scatter  :     42.17s CPU     42.17s WALL (   30284 calls)

     PAW routines
     PAW_pot      :      1.07s CPU      1.07s WALL (      10 calls)
     PAW_symme    :      0.01s CPU      0.01s WALL (      19 calls)
 
     PWSCF        :  8m18.45s CPU     8m18.45s WALL

 
   This run was terminated on:   7:24:42  16Jan2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=


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