[Pw_forum] NaN forces in DFT+U calculation on Cray XE machine.

Mehmet Topsakal mtopsaka at umn.edu
Mon Dec 22 05:00:07 CET 2014


The problem is solved after I switched to gnu compiler on NCSA Blue Waters.

One should do:

module swap PrgEnv-cray PrgEnv-gnu
module add fftw
./install/configure ARCH=crayxt --enable-openmp --enable-parallel
--with-scalapack --with-elpa




On Wed, Sep 10, 2014 at 10:08 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote:

> Dear QE users,
>
> As in the attached portion of pw.x output, I'm getting NaN forces. My
> cluster is Cray XE (https://bluewaters.ncsa.illinois.edu/, compiled
> after ./install/configure ARCH=crayxt --enable-openmp --enable-parallel
> --with-scalapack --with-elpa)
>
> This only happens if I  activate lda_plus_u= .true. I've tried without
> elpa and opnemp, but it didn't change.
>
> Has anyone encountered this before ?
>
> Any suggestion is appreciated.
>
> Thanks.
>
>
> -------------
>
> &control
> calculation ='scf',
> tstress = .true.,
> tprnfor = .true.,
> pseudo_dir ='./',
> outdir='./tmp',
> disk_io     = 'none'
> /
>
> &system
> ibrav=0,
> celldm(1)=1.889725,
> nat = 40,
> ntyp = 4,
> ecutwfc = 50.0, ecutrho = 200.0,
> nspin= 2,
> starting_magnetization(1)= 0.25,
> occupations= 'smearing', smearing= 'm-p', degauss= 0.005,
> lda_plus_u= .true.
> Hubbard_U(1)= 3.1
> /
>
> &electrons
>   conv_thr         = 1.0D-8,
>   mixing_mode      = 'plain',
>   mixing_beta      = 0.3,
> /
>
> &ions
> /
>
> &cell
> /
>
> ATOMIC_SPECIES
> Fe  1.00   fe_lda_v1.2.uspp.F.UPF
> Mg  1.00   mg_lda_v1.uspp.F.UPF
> Ge  1.00   ge_lda_v1.uspp.F.UPF
> O   1.00   o_lda_v1.2.uspp.F.UPF
>
> K_POINTS {automatic}
> 2 2 2 1 1 1
>
> CELL_PARAMETERS
>      5.1049880824    4.9672323236    0.0000000000
>     -4.7912675141    5.2733257368   -0.0000000000
>     -0.0000000000    0.0000000000    7.2032409922
>
> ATOMIC_POSITIONS angstrom
>  Fe      0.0640761766     5.4327565722     1.8008102480
>  Mg     -2.2988644562     2.9398516435     1.8008102480
>  Mg      0.2241918836     4.8130480598     5.4024307441
>  Mg      2.6306507132     7.3060445959     5.4024307441
>  Mg      0.2406224949    10.5429355305     1.8008102480
>  Mg     -2.1553695100     8.0528043965     1.8008102480
>  Mg      0.3775479659     9.9332538514     5.4024307441
>  Mg     -2.3207876196     7.4557439726     5.4024307441
>  Ge      0.2387789083     7.6817096680    -0.0003661912
>  Ge      2.6317776574     5.0436724103     0.0005773902
>  Ge      0.2387789083     7.6817096680     3.6019866873
>  Ge      2.6317776574     5.0436724103     3.6010431059
>  Ge      0.0847798457     2.5566994682     0.0002034988
>  Ge     -2.3230677758     5.1976250811     0.0020760533
>  Ge      0.0847798457     2.5566994682     3.6014169973
>  Ge     -2.3230677758     5.1976250811     3.5995444428
>   O     -0.8125582446     4.1476235583     0.4523679571
>   O     -0.8125582446     4.1476235583     3.1492525390
>   O      2.0480850306     4.7754591319     1.8008102480
>   O      0.8365953645     7.4123247931     1.8008102480
>   O     -1.3429791197     6.7381611727     0.4456839473
>   O     -1.3429791197     6.7381611727     3.1559365488
>   O      1.1226742607     6.0903006692    -0.4575712326
>   O      1.1226742607     6.0903006692     4.0591917287
>   O     -2.9299032201     4.9437783857     1.8008102480
>   O      3.6144962241     6.5785289829     0.4534922390
>   O      1.8071826416     8.6303200619    -0.4579511820
>   O      3.6144962241     6.5785289829     3.1481282571
>   O      1.8071826416     8.6303200619     4.0595716781
>   O     -0.5067970200     2.8487235832     5.4024307441
>   O      3.2347126384     5.2970177159     5.4024307441
>   O     -3.8257139978     6.2420006036    -0.4587575992
>   O      1.6485222082     3.5119019151    -0.4562875575
>   O     -0.6456714568     9.2738705978     0.4483821013
>   O     -3.8257139978     6.2420006036     4.0603780953
>   O      1.6485222082     3.5119019151     4.0579080536
>   O     -0.6456714568     9.2738705978     3.1532383948
>   O      0.6676050140     2.2631227748     1.8008102480
>   O     -0.3514415341     7.9676535020     5.4024307441
>   O     -1.7112214092     5.4465820124     5.4024307441
>
>
>
>
>
>
>
>
>      Program PWSCF v.5.1 starts on  8Sep2014 at 13:28:24
>
>      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      32 processor cores
>      Number of MPI processes:                32
>      Threads/MPI process:                     1
>      K-points division:     npool     =       2
>      R & G space division:  proc/nbgrp/npool/nimage =      16
>      Waiting for input...
>      Reading input from standard input
> Warning: card &IONS ignored
> Warning: card / ignored
> Warning: card &CELL ignored
> Warning: card / ignored
>      Message from routine read_cards :
>      DEPRECATED: no units specified in CELL_PARAMETERS card
>
>      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
>
>      Subspace diagonalization in iterative solution of the eigenvalue
> problem:
>      ELPA distributed-memory algorithm (size of sub-group:  2*  2 procs)
>
>
>      Parallelization info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Min         180     180     47                 7358     7358    1001
>      Max         181     181     48                 7361     7361    1006
>      Sum        2885    2885    767               117745   117745   16061
>
>      Generating pointlists ...
>      new r_m :   0.4125 (alat units)  0.7795 (a.u.) for type    1
>      new r_m :   0.4125 (alat units)  0.7795 (a.u.) for type    2
>      new r_m :   0.4125 (alat units)  0.7795 (a.u.) for type    3
>      new r_m :   0.4125 (alat units)  0.7795 (a.u.) for type    4
>
>
>      bravais-lattice index     =            0
>      lattice parameter (alat)  =       1.8897  a.u.
>      unit-cell volume          =    2465.4694 (a.u.)^3
>      number of atoms/cell      =           40
>      number of atomic types    =            4
>      number of electrons       =       342.00
>      number of Kohn-Sham states=          205
>      kinetic-energy cutoff     =      50.0000  Ry
>      charge density cutoff     =     200.0000  Ry
>      convergence threshold     =      1.0E-08
>      mixing beta               =       0.3000
>      number of iterations used =            8  plain     mixing
>      Exchange-correlation      = SLA  PZ   NOGX NOGC ( 1  1  0  0 0)
>
>      celldm(1)=   1.889725  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) = (   5.104988   4.967232   0.000000 )
>                a(2) = (  -4.791268   5.273326   0.000000 )
>                a(3) = (   0.000000   0.000000   7.203241 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/alat)
>                b(1) = (  0.103970  0.094466  0.000000 )
>                b(2) = ( -0.097935  0.100651  0.000000 )
>                b(3) = (  0.000000  0.000000  0.138826 )
>
>
>      PseudoPot. # 1 for Fe read from file:
>      ./fe_lda_v1.2.uspp.F.UPF
>      MD5 check sum: 32cbb033663340320c88e12ca63afbaf
>      Pseudo is Ultrasoft + core correction, Zval = 16.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  861 points,  6 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>                 l(5) =   2
>                 l(6) =   2
>      Q(r) pseudized with  8 coefficients,  rinner =    1.200   1.200
> 1.200
>                                                        1.200   1.200
>
>      PseudoPot. # 2 for Mg read from file:
>      ./mg_lda_v1.uspp.F.UPF
>      MD5 check sum: 3e2f2ee1761bb9e932e4e49f523ff5f9
>      Pseudo is Ultrasoft, Zval = 10.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  821 points,  7 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   0
>                 l(4) =   1
>                 l(5) =   1
>                 l(6) =   2
>                 l(7) =   2
>      Q(r) pseudized with  8 coefficients,  rinner =    1.200   1.200
> 1.200
>                                                        1.200   1.200
>
>      PseudoPot. # 3 for Ge read from file:
>      ./ge_lda_v1.uspp.F.UPF
>      MD5 check sum: 15ad864a5cf8594a2bbd64283e74b2b4
>      Pseudo is Ultrasoft + core correction, Zval = 14.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  873 points,  6 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>                 l(5) =   2
>                 l(6) =   2
>      Q(r) pseudized with  8 coefficients,  rinner =    1.400   1.400
> 1.400
>                                                        1.400   1.400
>
>      PseudoPot. # 4 for O  read from file:
>      ./o_lda_v1.2.uspp.F.UPF
>      MD5 check sum: 194b818514d2a7dbb603bb78519a4f40
>      Pseudo is Ultrasoft + core correction, Zval =  6.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  737 points,  5 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>                 l(5) =   2
>      Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900
> 0.900
>                                                        0.900   0.900
>
>      atomic species   valence    mass     pseudopotential
>         Fe            16.00     1.00000     Fe( 1.00)
>         Mg            10.00     1.00000     Mg( 1.00)
>         Ge            14.00     1.00000     Ge( 1.00)
>         O              6.00     1.00000     O ( 1.00)
>
>      Starting magnetic structure
>      atomic species   magnetization
>         Fe           0.250
>         Mg           0.000
>         Ge           0.000
>         O            0.000
>
>
>      Simplified LDA+U calculation (l_max = 2) with parameters (eV):
>      atomic species    L          U    alpha       J0     beta
>         Fe             2     3.1000   0.0000   0.0000   0.0000
>
>
>
>       2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
>
>
>
>    Cartesian axes
>
>      site n.     atom                  positions (alat units)
>          1           Fe  tau(   1) = (   0.0640762   5.4327598   1.8008113
>  )
>          2           Mg  tau(   2) = (  -2.2988658   2.9398534   1.8008113
>  )
>          3           Mg  tau(   3) = (   0.2241920   4.8130509   5.4024340
>  )
>          4           Mg  tau(   4) = (   2.6306523   7.3060490   5.4024340
>  )
>          5           Mg  tau(   5) = (   0.2406226  10.5429419   1.8008113
>  )
>          6           Mg  tau(   6) = (  -2.1553708   8.0528092   1.8008113
>  )
>          7           Mg  tau(   7) = (   0.3775482   9.9332598   5.4024340
>  )
>          8           Mg  tau(   8) = (  -2.3207890   7.4557484   5.4024340
>  )
>          9           Ge  tau(   9) = (   0.2387791   7.6817143  -0.0003662
>  )
>         10           Ge  tau(  10) = (   2.6317792   5.0436754   0.0005774
>  )
>         11           Ge  tau(  11) = (   0.2387791   7.6817143   3.6019888
>  )
>         12           Ge  tau(  12) = (   2.6317792   5.0436754   3.6010453
>  )
>         13           Ge  tau(  13) = (   0.0847799   2.5567010   0.0002035
>  )
>         14           Ge  tau(  14) = (  -2.3230692   5.1976282   0.0020761
>  )
>         15           Ge  tau(  15) = (   0.0847799   2.5567010   3.6014192
>  )
>         16           Ge  tau(  16) = (  -2.3230692   5.1976282   3.5995466
>  )
>         17           O   tau(  17) = (  -0.8125587   4.1476260   0.4523682
>  )
>         18           O   tau(  18) = (  -0.8125587   4.1476260   3.1492544
>  )
>         19           O   tau(  19) = (   2.0480863   4.7754620   1.8008113
>  )
>         20           O   tau(  20) = (   0.8365959   7.4123292   1.8008113
>  )
>         21           O   tau(  21) = (  -1.3429799   6.7381652   0.4456842
>  )
>         22           O   tau(  22) = (  -1.3429799   6.7381652   3.1559384
>  )
>         23           O   tau(  23) = (   1.1226749   6.0903043  -0.4575715
>  )
>         24           O   tau(  24) = (   1.1226749   6.0903043   4.0591942
>  )
>         25           O   tau(  25) = (  -2.9299050   4.9437813   1.8008113
>  )
>         26           O   tau(  26) = (   3.6144984   6.5785329   0.4534925
>  )
>         27           O   tau(  27) = (   1.8071837   8.6303252  -0.4579515
>  )
>         28           O   tau(  28) = (   3.6144984   6.5785329   3.1481301
>  )
>         29           O   tau(  29) = (   1.8071837   8.6303252   4.0595741
>  )
>         30           O   tau(  30) = (  -0.5067973   2.8487253   5.4024340
>  )
>         31           O   tau(  31) = (   3.2347146   5.2970209   5.4024340
>  )
>         32           O   tau(  32) = (  -3.8257163   6.2420043  -0.4587579
>  )
>         33           O   tau(  33) = (   1.6485232   3.5119040  -0.4562878
>  )
>         34           O   tau(  34) = (  -0.6456718   9.2738762   0.4483824
>  )
>         35           O   tau(  35) = (  -3.8257163   6.2420043   4.0603805
>  )
>         36           O   tau(  36) = (   1.6485232   3.5119040   4.0579105
>  )
>         37           O   tau(  37) = (  -0.6456718   9.2738762   3.1532403
>  )
>         38           O   tau(  38) = (   0.6676054   2.2631241   1.8008113
>  )
>         39           O   tau(  39) = (  -0.3514417   7.9676583   5.4024340
>  )
>         40           O   tau(  40) = (  -1.7112224   5.4465853   5.4024340
>  )
>
>      number of k points=     4  Methfessel-Paxton smearing, width (Ry)=
>  0.0050
>                        cart. coord. in units 2pi/alat
>         k(    1) = (   0.0015088   0.0487792   0.0347066), wk =   0.5000000
>         k(    2) = (   0.0504763  -0.0015463   0.0347066), wk =   0.5000000
>         k(    3) = (   0.0015088   0.0487792   0.0347066), wk =   0.5000000
>         k(    4) = (   0.0504763  -0.0015463   0.0347066), wk =   0.5000000
>
>      Dense  grid:   117745 G-vectors     FFT dimensions: (  64,  64,  64)
>
>      Largest allocated arrays     est. size (Mb)     dimensions
>         Kohn-Sham Wavefunctions         2.87 Mb     (     919,  205)
>         Atomic Hubbard wavefuncts       0.07 Mb     (     919,    5)
>         NL pseudopotentials             8.51 Mb     (     919,  607)
>         Each V/rho on FFT grid          0.50 Mb     (   16384,   2)
>         Each G-vector array             0.06 Mb     (    7361)
>         G-vector shells                 0.03 Mb     (    3673)
>      Largest temporary arrays     est. size (Mb)     dimensions
>         Auxiliary wavefunctions        11.50 Mb     (     919,  820)
>         Each subspace H/S matrix        2.57 Mb     (     410,  410)
>         Each <psi_i|beta_j> matrix      1.90 Mb     (     607,  205)
>         Arrays for rho mixing           2.00 Mb     (   16384,    8)
>
>      Check: negative/imaginary core charge=   -0.000017    0.000000
>
>      Initial potential from superposition of free atoms
>
>      starting charge  338.89287, renormalised to  342.00000
>      Number of +U iterations with fixed ns =  0
>      Starting occupations:
>  --- enter write_ns ---
>  LDA+U parameters:
> U( 1)     =  3.10000000
> alpha( 1) =  0.00000000
> atom    1   Tr[ns(na)] (up, down, total) =   5.00000  1.00000  6.00000
>    spin  1
>     eigenvalues:
>   1.000  1.000  1.000  1.000  1.000
>     eigenvectors:
>   1.000  0.000  0.000  0.000  0.000
>   0.000  1.000  0.000  0.000  0.000
>   0.000  0.000  1.000  0.000  0.000
>   0.000  0.000  0.000  1.000  0.000
>   0.000  0.000  0.000  0.000  1.000
>     occupations:
>   1.000  0.000  0.000  0.000  0.000
>   0.000  1.000  0.000  0.000  0.000
>   0.000  0.000  1.000  0.000  0.000
>   0.000  0.000  0.000  1.000  0.000
>   0.000  0.000  0.000  0.000  1.000
>    spin  2
>     eigenvalues:
>   0.200  0.200  0.200  0.200  0.200
>     eigenvectors:
>   1.000  0.000  0.000  0.000  0.000
>   0.000  1.000  0.000  0.000  0.000
>   0.000  0.000  1.000  0.000  0.000
>   0.000  0.000  0.000  1.000  0.000
>   0.000  0.000  0.000  0.000  1.000
>     occupations:
>   0.200  0.000  0.000  0.000  0.000
>   0.000  0.200  0.000  0.000  0.000
>   0.000  0.000  0.200  0.000  0.000
>   0.000  0.000  0.000  0.200  0.000
>   0.000  0.000  0.000  0.000  0.200
> atomic mag. moment =     4.000000
> N of occupied +U levels =    6.000000
>  --- exit write_ns ---
>  Atomic wfc used for LDA+U Projector are NOT orthogonalized
>      Starting wfc are  216 randomized atomic wfcs
>
>      total cpu time spent up to now is        4.2 secs
>
>      per-process dynamical memory:    33.4 Mb
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    50.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  4.5
>  --- enter write_ns ---
>  LDA+U parameters:
> U( 1)     =  3.10000000
> alpha( 1) =  0.00000000
> atom    1   Tr[ns(na)] (up, down, total) =   4.99609  2.35813  7.35422
>    spin  1
>     eigenvalues:
>   0.999  0.999  0.999  0.999  0.999
>     eigenvectors:
>  -0.473  0.000  0.881 -0.015  0.000
>   0.000  0.747  0.000  0.000 -0.664
>   0.000  0.664  0.000  0.000  0.747
>   0.862  0.000  0.459 -0.214  0.000
>   0.181  0.000  0.114  0.977  0.000
>     occupations:
>   0.999  0.000  0.000  0.000  0.000
>   0.000  0.999  0.000  0.000  0.000
>   0.000  0.000  0.999  0.000  0.000
>   0.000  0.000  0.000  0.999  0.000
>   0.000  0.000  0.000  0.000  0.999
>    spin  2
>     eigenvalues:
>   0.316  0.334  0.365  0.369  0.973
>     eigenvectors:
>  -0.989  0.000  0.000 -0.143 -0.031
>   0.000  0.968 -0.250  0.000  0.000
>   0.000 -0.250 -0.968  0.000  0.000
>  -0.109  0.000  0.000  0.579  0.808
>   0.097  0.000  0.000 -0.803  0.589
>     occupations:
>   0.318  0.000  0.000 -0.021 -0.006
>   0.000  0.336  0.007  0.000  0.000
>   0.000  0.007  0.363  0.000  0.000
>  -0.021  0.000  0.000  0.763  0.287
>  -0.006  0.000  0.000  0.287  0.578
> atomic mag. moment =     2.637957
> N of occupied +U levels =    7.354220
>  --- exit write_ns ---
>
>      Magnetic moment per site:
>      atom:    1    charge:    7.3095    magn:    1.6861    constr:
>  0.0000
>      atom:    2    charge:    5.8857    magn:    0.0000    constr:
>  0.0000
>      atom:    3    charge:    5.8864    magn:    0.0000    constr:
>  0.0000
>      atom:    4    charge:    5.8820    magn:    0.0000    constr:
>  0.0000
>      atom:    5    charge:    5.8824    magn:    0.0000    constr:
>  0.0000
>      atom:    6    charge:    5.8814    magn:    0.0000    constr:
>  0.0000
>      atom:    7    charge:    5.8860    magn:    0.0000    constr:
>  0.0000
>      atom:    8    charge:    5.8852    magn:    0.0000    constr:
>  0.0000
>      atom:    9    charge:    6.8132    magn:    0.0002    constr:
>  0.0000
>      atom:   10    charge:    6.8140    magn:    0.0002    constr:
>  0.0000
>      atom:   11    charge:    6.8132    magn:    0.0002    constr:
>  0.0000
>      atom:   12    charge:    6.8140    magn:    0.0002    constr:
>  0.0000
>      atom:   13    charge:    6.8108    magn:    0.0002    constr:
>  0.0000
>      atom:   14    charge:    6.8109    magn:    0.0002    constr:
>  0.0000
>      atom:   15    charge:    6.8108    magn:    0.0002    constr:
>  0.0000
>      atom:   16    charge:    6.8109    magn:    0.0002    constr:
>  0.0000
>      atom:   17    charge:    2.0927    magn:    0.0171    constr:
>  0.0000
>      atom:   18    charge:    2.0927    magn:    0.0171    constr:
>  0.0000
>      atom:   19    charge:    2.0974    magn:    0.0144    constr:
>  0.0000
>      atom:   20    charge:    2.1066    magn:    0.0143    constr:
>  0.0000
>      atom:   21    charge:    2.0916    magn:    0.0136    constr:
>  0.0000
>      atom:   22    charge:    2.0916    magn:    0.0136    constr:
>  0.0000
>      atom:   23    charge:    2.0975    magn:    0.0092    constr:
>  0.0000
>      atom:   24    charge:    2.0975    magn:    0.0092    constr:
>  0.0000
>      atom:   25    charge:    2.1065    magn:    0.0011    constr:
>  0.0000
>      atom:   26    charge:    2.1003    magn:    0.0014    constr:
>  0.0000
>      atom:   27    charge:    2.0993    magn:    0.0023    constr:
>  0.0000
>      atom:   28    charge:    2.1003    magn:    0.0014    constr:
>  0.0000
>      atom:   29    charge:    2.0993    magn:    0.0023    constr:
>  0.0000
>      atom:   30    charge:    2.1039    magn:    0.0021    constr:
>  0.0000
>      atom:   31    charge:    2.1029    magn:    0.0021    constr:
>  0.0000
>      atom:   32    charge:    2.1006    magn:    0.0018    constr:
>  0.0000
>      atom:   33    charge:    2.1023    magn:    0.0011    constr:
>  0.0000
>      atom:   34    charge:    2.0971    magn:    0.0026    constr:
>  0.0000
>      atom:   35    charge:    2.1006    magn:    0.0018    constr:
>  0.0000
>      atom:   36    charge:    2.1023    magn:    0.0011    constr:
>  0.0000
>      atom:   37    charge:    2.0971    magn:    0.0026    constr:
>  0.0000
>      atom:   38    charge:    2.1058    magn:    0.0002    constr:
>  0.0000
>      atom:   39    charge:    2.1053    magn:    0.0012    constr:
>  0.0000
>      atom:   40    charge:    2.1065    magn:    0.0014    constr:
>  0.0000
>
>      total cpu time spent up to now is       13.4 secs
>
>      total energy              =   -3560.92084665 Ry
>      Harris-Foulkes estimate   =   -3564.91160194 Ry
>      estimated scf accuracy    <       9.18723739 Ry
>
>      total magnetization       =     4.03 Bohr mag/cell
>      absolute magnetization    =     4.03 Bohr mag/cell
>
>      iteration #  2     ecut=    50.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  2.69E-03,  avg # of iterations =  3.5
>
>      Magnetic moment per site:
>      atom:    1    charge:    7.1778    magn:    1.6765    constr:
>  0.0000
>      atom:    2    charge:    5.8732    magn:    0.0001    constr:
>  0.0000
>      atom:    3    charge:    5.8737    magn:    0.0000    constr:
>  0.0000
>      atom:    4    charge:    5.8695    magn:    0.0000    constr:
>  0.0000
>      atom:    5    charge:    5.8700    magn:    0.0000    constr:
>  0.0000
>      atom:    6    charge:    5.8690    magn:    0.0000    constr:
>  0.0000
>      atom:    7    charge:    5.8735    magn:    0.0000    constr:
>  0.0000
>      atom:    8    charge:    5.8728    magn:    0.0000    constr:
>  0.0000
>      atom:    9    charge:    6.8057    magn:    0.0001    constr:
>  0.0000
>      atom:   10    charge:    6.8068    magn:    0.0002    constr:
>  0.0000
>      atom:   11    charge:    6.8057    magn:    0.0001    constr:
>  0.0000
>      atom:   12    charge:    6.8068    magn:    0.0002    constr:
>  0.0000
>      atom:   13    charge:    6.8038    magn:    0.0001    constr:
>  0.0000
>      atom:   14    charge:    6.8037    magn:    0.0001    constr:
>  0.0000
>      atom:   15    charge:    6.8038    magn:    0.0001    constr:
>  0.0000
>      atom:   16    charge:    6.8037    magn:    0.0001    constr:
>  0.0000
>      atom:   17    charge:    2.1006    magn:    0.0167    constr:
>  0.0000
>      atom:   18    charge:    2.1006    magn:    0.0167    constr:
>  0.0000
>      atom:   19    charge:    2.1022    magn:    0.0140    constr:
>  0.0000
>      atom:   20    charge:    2.1130    magn:    0.0139    constr:
>  0.0000
>      atom:   21    charge:    2.1016    magn:    0.0135    constr:
>  0.0000
>      atom:   22    charge:    2.1016    magn:    0.0135    constr:
>  0.0000
>      atom:   23    charge:    2.1036    magn:    0.0090    constr:
>  0.0000
>      atom:   24    charge:    2.1036    magn:    0.0090    constr:
>  0.0000
>      atom:   25    charge:    2.1040    magn:    0.0009    constr:
>  0.0000
>      atom:   26    charge:    2.1016    magn:    0.0012    constr:
>  0.0000
>      atom:   27    charge:    2.1036    magn:    0.0019    constr:
>  0.0000
>      atom:   28    charge:    2.1016    magn:    0.0012    constr:
>  0.0000
>      atom:   29    charge:    2.1036    magn:    0.0019    constr:
>  0.0000
>      atom:   30    charge:    2.1064    magn:    0.0015    constr:
>  0.0000
>      atom:   31    charge:    2.1055    magn:    0.0016    constr:
>  0.0000
>      atom:   32    charge:    2.1035    magn:    0.0012    constr:
>  0.0000
>      atom:   33    charge:    2.1022    magn:    0.0008    constr:
>  0.0000
>      atom:   34    charge:    2.1014    magn:    0.0022    constr:
>  0.0000
>      atom:   35    charge:    2.1035    magn:    0.0012    constr:
>  0.0000
>      atom:   36    charge:    2.1022    magn:    0.0008    constr:
>  0.0000
>      atom:   37    charge:    2.1014    magn:    0.0022    constr:
>  0.0000
>      atom:   38    charge:    2.1010    magn:    0.0001    constr:
>  0.0000
>      atom:   39    charge:    2.1062    magn:    0.0010    constr:
>  0.0000
>      atom:   40    charge:    2.1060    magn:    0.0010    constr:
>  0.0000
>
>      total cpu time spent up to now is       21.7 secs
>
>      total energy              =   -3562.05386923 Ry
>      Harris-Foulkes estimate   =   -3562.38770592 Ry
>      estimated scf accuracy    <       0.92880777 Ry
>
>      total magnetization       =     4.02 Bohr mag/cell
>      absolute magnetization    =     4.07 Bohr mag/cell
>
>      iteration #  3     ecut=    50.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  2.72E-04,  avg # of iterations =  3.5
>
>      Magnetic moment per site:
>      atom:    1    charge:    7.1892    magn:    1.6799    constr:
>  0.0000
>      atom:    2    charge:    5.8681    magn:    0.0000    constr:
>  0.0000
>      atom:    3    charge:    5.8687    magn:   -0.0001    constr:
>  0.0000
>      atom:    4    charge:    5.8645    magn:    0.0000    constr:
>  0.0000
>      atom:    5    charge:    5.8650    magn:   -0.0001    constr:
>  0.0000
>      atom:    6    charge:    5.8641    magn:   -0.0001    constr:
>  0.0000
>      atom:    7    charge:    5.8686    magn:    0.0000    constr:
>  0.0000
>      atom:    8    charge:    5.8678    magn:    0.0000    constr:
>  0.0000
>      atom:    9    charge:    6.8067    magn:    0.0001    constr:
>  0.0000
>      atom:   10    charge:    6.8078    magn:    0.0002    constr:
>  0.0000
>      atom:   11    charge:    6.8067    magn:    0.0001    constr:
>  0.0000
>      atom:   12    charge:    6.8078    magn:    0.0002    constr:
>  0.0000
>      atom:   13    charge:    6.8047    magn:    0.0001    constr:
>  0.0000
>      atom:   14    charge:    6.8046    magn:    0.0001    constr:
>  0.0000
>      atom:   15    charge:    6.8047    magn:    0.0001    constr:
>  0.0000
>      atom:   16    charge:    6.8046    magn:    0.0001    constr:
>  0.0000
>      atom:   17    charge:    2.0873    magn:    0.0190    constr:
>  0.0000
>      atom:   18    charge:    2.0873    magn:    0.0190    constr:
>  0.0000
>      atom:   19    charge:    2.0887    magn:    0.0158    constr:
>  0.0000
>      atom:   20    charge:    2.0994    magn:    0.0157    constr:
>  0.0000
>      atom:   21    charge:    2.0880    magn:    0.0148    constr:
>  0.0000
>      atom:   22    charge:    2.0880    magn:    0.0148    constr:
>  0.0000
>      atom:   23    charge:    2.0910    magn:    0.0098    constr:
>  0.0000
>      atom:   24    charge:    2.0910    magn:    0.0098    constr:
>  0.0000
>      atom:   25    charge:    2.0925    magn:    0.0008    constr:
>  0.0000
>      atom:   26    charge:    2.0898    magn:    0.0012    constr:
>  0.0000
>      atom:   27    charge:    2.0911    magn:    0.0018    constr:
>  0.0000
>      atom:   28    charge:    2.0898    magn:    0.0012    constr:
>  0.0000
>      atom:   29    charge:    2.0911    magn:    0.0018    constr:
>  0.0000
>      atom:   30    charge:    2.0929    magn:    0.0015    constr:
>  0.0000
>      atom:   31    charge:    2.0929    magn:    0.0013    constr:
>  0.0000
>      atom:   32    charge:    2.0917    magn:    0.0010    constr:
>  0.0000
>      atom:   33    charge:    2.0912    magn:    0.0006    constr:
>  0.0000
>      atom:   34    charge:    2.0891    magn:    0.0020    constr:
>  0.0000
>      atom:   35    charge:    2.0917    magn:    0.0010    constr:
>  0.0000
>      atom:   36    charge:    2.0912    magn:    0.0006    constr:
>  0.0000
>      atom:   37    charge:    2.0891    magn:    0.0020    constr:
>  0.0000
>      atom:   38    charge:    2.0902    magn:    0.0000    constr:
>  0.0000
>      atom:   39    charge:    2.0941    magn:    0.0009    constr:
>  0.0000
>      atom:   40    charge:    2.0937    magn:    0.0010    constr:
>  0.0000
>
>
> ...........
>
>
>    -72.3758 -62.5598 -62.5537 -62.5511 -62.5480 -62.5425 -62.5369 -62.5357
>    -39.4541 -38.8156 -38.6976 -30.0229 -30.0158 -30.0130 -30.0103 -30.0084
>    -30.0040 -30.0035 -30.0009 -29.9992 -29.9984 -29.9982 -29.9924 -29.9876
>    -29.9864 -29.9812 -29.9751 -29.9728 -29.9689 -29.9646 -29.9590 -29.9563
>    -14.3294 -14.3240 -14.3033 -14.3024 -14.2913 -14.2772 -14.2751 -14.2435
>    -14.2228 -14.2223 -14.2170 -14.1807 -14.1794 -14.1656 -14.1642 -14.1571
>    -14.0171 -14.0153 -14.0145 -14.0131 -14.0086 -14.0081 -14.0069 -14.0058
>    -14.0043 -14.0027 -14.0024 -14.0008 -13.9995 -13.9982 -13.9976 -13.9961
>    -13.9930 -13.9927 -13.9912 -13.9910 -13.9868 -13.9859 -13.9824 -13.9792
>     -9.7843  -9.0442  -9.0383  -9.0323  -8.3879  -8.3807  -8.3738  -7.9140
>     -7.4971  -7.4713  -7.4614  -7.4010  -7.3331  -7.3190  -7.2015  -7.1094
>     -6.9305  -6.9052  -6.8962  -6.4064  -6.3960  -6.3038  -6.2927  -6.1830
>     -0.3517   0.8496   1.1505   1.1568   1.9540   1.9947   2.0011   2.2299
>      3.5932   3.7287   3.9068   3.9226   4.2995   4.3190   4.4402   4.4506
>      4.7519   4.8447   4.8627   4.9689   5.1655   5.2280   5.2371   5.6173
>      5.6668   5.7574   5.7815   5.7941   5.8425   5.9005   5.9230   6.6227
>      6.6506   6.6777   6.7071   6.7640   6.8696   6.8963   6.9263   7.0988
>      7.4069   7.4359   7.4917   7.6701   7.7331   7.7787   7.8363   7.9296
>      7.9556   7.9730   8.0333   8.1732   8.2016   8.2275   8.3257   8.3813
>      8.4031   8.4117   8.4690   8.5685   8.6023   8.6228   8.6804   8.7394
>      8.7624   8.7812   8.7938   8.8262   8.9081   8.9152   8.9798   9.0363
>     11.4012  13.3197  13.7582  13.8042  14.1482  14.5752  14.6947  14.7607
>     14.9438  15.5053  15.7670  15.8208  16.5742  17.0272  18.0198  18.1416
>     18.1597  18.4134  18.4539  18.4813  18.5170  18.7278  18.8137  18.8752
>     19.0233  19.2133  19.4970  19.5531  19.5742  19.8056  20.2091  20.2829
>     20.3267  20.4359  20.7334  20.8263  20.8985
>
>      the Fermi energy is    11.9044 ev
>
> !    total energy              =   -3562.13880898 Ry
>      Harris-Foulkes estimate   =   -3562.13880897 Ry
>      estimated scf accuracy    <          1.5E-09 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =   -1662.94477982 Ry
>      hartree contribution      =    1067.83968469 Ry
>      xc contribution           =    -752.14181346 Ry
>      ewald contribution        =   -2214.94330371 Ry
>      Hubbard energy            =       0.05140332 Ry
>      smearing contrib. (-TS)   =       0.00000000 Ry
>
>      total magnetization       =     4.00 Bohr mag/cell
>      absolute magnetization    =     4.03 Bohr mag/cell
>
>      convergence has been achieved in  19 iterations
>
>      Forces acting on atoms (Ry/au):
>
> *     atom    1 type  1   force =            NaN           NaN
> NaN*
> *     atom    2 type  2   force =            NaN           NaN
> NaN*
> *     atom    3 type  2   force =            NaN           NaN
> NaN*
> *     atom    4 type  2   force =            NaN           NaN
> NaN*
> *     atom    5 type  2   force =            NaN           NaN
> NaN*
> *     atom    6 type  2   force =            NaN           NaN
> NaN*
> *     atom    7 type  2   force =            NaN           NaN
> NaN*
> *     atom    8 type  2   force =            NaN           NaN
> NaN*
> *     atom    9 type  3   force =            NaN           NaN
> NaN*
> *     atom   10 type  3   force =            NaN           NaN
> NaN*
> *     atom   11 type  3   force =            NaN           NaN
> NaN*
> *     atom   12 type  3   force =            NaN           NaN
> NaN*
> *     atom   13 type  3   force =            NaN           NaN
> NaN*
> *     atom   14 type  3   force =            NaN           NaN
> NaN*
> *     atom   15 type  3   force =            NaN           NaN
> NaN*
> *     atom   16 type  3   force =            NaN           NaN
> NaN*
> *     atom   17 type  4   force =            NaN           NaN
> NaN*
> *     atom   18 type  4   force =            NaN           NaN
> NaN*
> *     atom   19 type  4   force =            NaN           NaN
> NaN*
> *     atom   20 type  4   force =            NaN           NaN
> NaN*
> *     atom   21 type  4   force =            NaN           NaN
> NaN*
> *     atom   22 type  4   force =            NaN           NaN
> NaN*
> *     atom   23 type  4   force =            NaN           NaN
> NaN*
> *     atom   24 type  4   force =            NaN           NaN
> NaN*
> *     atom   25 type  4   force =            NaN           NaN
> NaN*
> *     atom   26 type  4   force =            NaN           NaN
> NaN*
> *     atom   27 type  4   force =            NaN           NaN
> NaN*
> *     atom   28 type  4   force =            NaN           NaN
> NaN*
> *     atom   29 type  4   force =            NaN           NaN
> NaN*
> *     atom   30 type  4   force =            NaN           NaN
> NaN*
> *     atom   31 type  4   force =            NaN           NaN
> NaN*
> *     atom   32 type  4   force =            NaN           NaN
> NaN*
> *     atom   33 type  4   force =            NaN           NaN
> NaN*
> *     atom   34 type  4   force =            NaN           NaN
> NaN*
> *     atom   35 type  4   force =            NaN           NaN
> NaN*
> *     atom   36 type  4   force =            NaN           NaN
> NaN*
> *     atom   37 type  4   force =            NaN           NaN
> NaN*
> *     atom   38 type  4   force =            NaN           NaN
> NaN*
> *     atom   39 type  4   force =            NaN           NaN
> NaN*
> *     atom   40 type  4   force =            NaN           NaN
> NaN*
>
> *     Total force =          NaN     Total SCF correction =     0.000083*
>
>
>      entering subroutine stress ...
>
>           total   stress  (Ry/bohr**3)                   (kbar)     P=
>  -21.21
>   -0.00015382   0.00000344   0.00000000        -22.63      0.51      0.00
>    0.00000344  -0.00015120   0.00000000          0.51    -22.24      0.00
>    0.00000000   0.00000000  -0.00012761          0.00      0.00    -18.77
>
>
>      init_run     :      3.43s CPU      3.56s WALL (       1 calls)
>      electrons    :    149.61s CPU    150.70s WALL (       1 calls)
>      forces       :      4.01s CPU      4.01s WALL (       1 calls)
>      stress       :     18.35s CPU     18.36s WALL (       1 calls)
>
>      Called by init_run:
>      wfcinit      :      2.00s CPU      2.06s WALL (       1 calls)
>      potinit      :      0.28s CPU      0.28s WALL (       1 calls)
>
>      Called by electrons:
>      c_bands      :    108.27s CPU    109.25s WALL (      19 calls)
>      sum_band     :     28.75s CPU     28.82s WALL (      19 calls)
>      v_of_rho     :      0.28s CPU      0.28s WALL (      20 calls)
>      newd         :     12.50s CPU     12.51s WALL (      20 calls)
>      mix_rho      :      0.31s CPU      0.31s WALL (      19 calls)
>
>      Called by c_bands:
>      init_us_2    :      0.46s CPU      0.58s WALL (     104 calls)
>      cegterg      :     99.68s CPU    100.60s WALL (      38 calls)
>
>      Called by *egterg:
>      h_psi        :     48.38s CPU     48.61s WALL (     158 calls)
>      s_psi        :      9.59s CPU      9.59s WALL (     180 calls)
>      g_psi        :      0.17s CPU      0.17s WALL (     118 calls)
>      cdiaghg      :     28.96s CPU     29.32s WALL (     156 calls)
>
>      Called by h_psi:
>      add_vuspsi   :      8.32s CPU      8.55s WALL (     158 calls)
>      vhpsi        :      2.63s CPU      2.60s WALL (     158 calls)
>
>      General routines
>      calbec       :     20.62s CPU     19.83s WALL (    3336 calls)
>      fft          :      0.50s CPU      0.42s WALL (     226 calls)
>      fftw         :     32.89s CPU     31.71s WALL (   44122 calls)
>
>      Parallel routines
>      fft_scatter  :     19.21s CPU     12.04s WALL (   44348 calls)
>      Hubbard U routines
>      new_ns       :      0.27s CPU      0.30s WALL (      19 calls)
>      vhpsi        :      2.63s CPU      2.60s WALL (     158 calls)
>      force_hub    :      1.19s CPU      1.20s WALL (       1 calls)
>      stres_hub    :      6.66s CPU      6.68s WALL (       1 calls)
>
>      PWSCF        :  2m56.00s CPU     2m57.40s WALL
>
>
>    This run was terminated on:  13:31:21   8Sep2014
>
>
> =------------------------------------------------------------------------------=
>    JOB DONE.
>
> =------------------------------------------------------------------------------=
> Application 5692467 resources: utime ~5600s, stime ~86s, Rss ~108008,
> inblocks ~646892, outblocks ~142424
>
>
>
>
> --
> Mehmet Topsakal
> Chemical Engineering and Materials Science,
> University of Minnesota, Postdoctoral Associate,
> www.researchgate.net/profile/Mehmet_Topsakal
>



-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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