The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear Fabien,

I agree with you however the drawback of "kssform 3" is that it still
not possible to do the calculation in parallel.

As i can see, people have started using the GW code in heavy stuff like
nanotubes/wires so may be it is the time to parallelize that option..


Riad

On Tue, 2007-06-26 at 13:38 +0200, Fabien Bruneval wrote:
> Dear Shing,
> 
> I think you have a problem of memory. You attempt to calculate and then 
> diagonalize the Hamiltonian on the plane-wave basis set. In your system, 
> you consider 123,000 PW. The <G|H|G'> is therefore a 123,000 x 123,000 
> matrix, i.e. 242 Gbytes.
> 
> I advise you to study the possibility to use "kssform 3". Furthermore, 
> if you intend to perform GW calculation on this nanostructure, I have to 
> tell you that the abinit GW code is not able to treat this anisotropic 
> case correctly.
> 
> Regards,
> 
> Fabien
> 
> 
> 
> 
> kohws@ihpc.a-star.edu.sg wrote:
> > Hi,
> > 
> > I am simulating a Silicon nanowire structure with hydrogen termination 
> > with abinit 5.2.3 and using the tutorial example as a reference. However, 
> > my job always get terminated after the calculation of the KSS band using 
> > dataset 1 when it is calculating the <G|H|G'> elements. As shown in the 
> > log file (after the input file) below. Please advise.
> > 
> > Thanks.
> > 
> > Best Regards
> > Wee Shing
> > 
> > -------------------------------------------------------------------------------
> > 
> > INPUT FILE
> > -----------
> > ndtset      2
> > 
> > # Definition of parameters for the calculation of the KSS file
> > nbandkss1   50         # Number of bands in KSS file (-1 means the 
> > maximum possible)
> > nband1      120 1       # Number of (occ and empty) bands to be computed
> > istwfk1     4*1
> > 
> > # Calculation of the screening (epsilon^-1 matrix)
> > optdriver2  3        # Screening calculation
> > getkss2     50       # Obtain KSS file from previous dataset
> > nband2      50 1      # Bands to be used in the screening calculation
> > ecutwfn2    3.1      # Cut-off energy of the planewave set to represent 
> > the wavefunctions
> > ecuteps2    4.6      # Cut-off energy of the planewave set to represent 
> > the dielectric matrix
> > ppmfrq2    18.7 eV   # Imaginary frequency where to calculate the 
> > screening
> > 
> > acell 100.0  100.0  7.31
> > xcart    4.1147688868E+01  4.9999997369E+01  1.8316666044E+00    # Si
> >          4.3697018999E+01  4.6422110607E+01  1.8282082001E+00    # Si
> >          4.3697018234E+01  5.3577885430E+01  1.8282081932E+00    # Si
> >          ..................
> >          ..................
> >          ..................
> > 
> > ntypat 2      
> > znucl 14 1   
> > 
> > natom 28 
> > typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2
> > nkpt 4   
> > shiftk  0.0  0.0 -0.5
> > kpt   0.0  0.0 -0.125
> >       0.0  0.0 -0.375
> >       0.0  0.0  0.125
> >       0.0  0.0  0.375
> > symmorphi 0
> > ecut 10.0
> > nstep   200        
> > toldfe  1.0d-6    
> > diemac  12.0
> > 
> > -------------------------------------------------------------------------------
> > LOG FILE
> > -----------
> >   ABINIT 
> >   
> >   Give name for formatted input file: 
> > Si.in
> >   Give name for formatted output file:
> > Si.out
> >   Give root name for generic input files:
> > Sii
> >   Give root name for generic output files:
> > Sio
> >   Give root name for generic temporary files:
> > Si
> > -P-0000  leave_test : synchronization done...
> > -P-0001  leave_test : synchronization done...
> > -P-0002  leave_test : synchronization done...
> > -P-0003  leave_test : synchronization done...
> > 
> > .Version 5.2.3  of ABINIT 
> > .(MPI version, prepared for a powerpc_aix5.2.0.0_ibm computer) 
> > 
> >  Copyright (C) 1998-2006 ABINIT group . 
> >  ABINIT comes with ABSOLUTELY NO WARRANTY.
> >  It is free software, and you are welcome to redistribute it
> >  under certain conditions (GNU General Public License,
> >  see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
> > 
> >  ABINIT is a project of the Universite Catholique de Louvain,
> >  Corning Inc. and other collaborators, see 
> > ~abinit/doc/developers/contributors.
> >  Please read ~abinit/doc/users/acknowledgments.html for suggested
> >  acknowledgments of the ABINIT effort.
> >  For more information, see http://www.abinit.org .
> > 
> > .Starting date : Tue 26 Jun 2007.
> >   
> > - input  file    -> Si.in
> > - output file    -> Si.out
> > - root for input  files -> Sii
> > - root for output files -> Sio
> > 
> >  instrng :   108 lines of input have been read
> > 
> >  iofn2 : Please give name of formatted atomic psp file
> >  iofn2 : for atom type   1 , psp file is 14si.pspnc
> >   read the values zionpsp=  4.0 , pspcod=   1 , lmax=   2
> > 
> >  iofn2 : Please give name of formatted atomic psp file
> >  iofn2 : for atom type   2 , psp file is 1h.pspnc
> >   read the values zionpsp=  1.0 , pspcod=   1 , lmax=   0
> > 
> >  iofn2 : deduce mpsang  =   3, n1xccc  =2501.
> > -P-0000  leave_test : synchronization done...
> > 
> >  invars1m : enter jdtset=     1
> >  ingeo : takes atomic coordinates from input array xcart
> > 
> >  symanal : COMMENT -
> >   The Bravais lattice determined only from the primitive
> >   vectors, bravais(1)=  4, is more symmetric
> >   than the real one, iholohedry=  1, obtained by taking into
> >   account the atomic positions.
> >  symspgr : the symmetry operation no.   1 is the identity
> >  symspgr : spgroup=   1  P1   (=C1^1)
> >  inkpts: Sum of    4 k point weights is    4.000000
> >    With present occopt=   1 , renormalize it to one
> > 
> >  inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 
> > 1 1
> >   distrb2: enter 
> >   mpi_enreg%parareel= 0
> >   mpi_enreg%paralbd= 0
> >   mpi_enreg%paral_compil_respfn= 0
> >   distrb2: exit 
> >  invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
> >  invars1: With nkpt_me=    1 and mkmem  =     4, ground state wf handled 
> > in core.
> >  Resetting mkmem  to nkpt_me to save memory space.
> >  invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
> >  invars1: With nkpt_me=    1 and mkqmem =     4, ground state wf handled 
> > in core.
> >  Resetting mkqmem to nkpt_me to save memory space.
> >  invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
> >  invars1: With nkpt_me=    1 and mk1mem =     4, ground state wf handled 
> > in core.
> >  Resetting mk1mem to nkpt_me to save memory space.
> > 
> >  invars1m : enter jdtset=     2
> >  ingeo : takes atomic coordinates from input array xcart
> > 
> >  symanal : COMMENT -
> >   The Bravais lattice determined only from the primitive
> >   vectors, bravais(1)=  4, is more symmetric
> >   than the real one, iholohedry=  1, obtained by taking into
> >   account the atomic positions.
> >  symspgr : the symmetry operation no.   1 is the identity
> >  symspgr : spgroup=   1  P1   (=C1^1)
> >  inkpts: Sum of    4 k point weights is    4.000000
> >    With present occopt=   1 , renormalize it to one
> > 
> >  inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 
> > 1 1
> >   distrb2: enter 
> >   mpi_enreg%parareel= 0
> >   mpi_enreg%paralbd= 0
> >   mpi_enreg%paral_compil_respfn= 0
> >   distrb2: exit 
> >  invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
> >  invars1: With nkpt_me=    1 and mkmem  =     4, ground state wf handled 
> > in core.
> >  Resetting mkmem  to nkpt_me to save memory space.
> >  invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
> >  invars1: With nkpt_me=    1 and mkqmem =     4, ground state wf handled 
> > in core.
> >  Resetting mkqmem to nkpt_me to save memory space.
> >  invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
> >  invars1: With nkpt_me=    1 and mk1mem =     4, ground state wf handled 
> > in core.
> >  Resetting mk1mem to nkpt_me to save memory space.
> > 
> >  DATASET    1 : space group P1 (#  1); Bravais aP (primitive triclinic)
> >  inkpts: Sum of    4 k point weights is    4.000000
> >    With present occopt=   1 , renormalize it to one
> > 
> >  inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 
> > 1 1
> >  chkneu : initialized the occupation numbers for occopt=    1
> >     spin-unpolarized case :
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >  For input ecut=  1.000000E+01 best grid ngfft=     288     288      24
> >        max ecut=  1.023281E+01
> >  getng: value of mgfft=     288 and nfft=     1990656
> >  getng: values of ngfft(4),ngfft(5),ngfft(6)     289     289      24
> >  getmpw: optimal value of mpw=  110686
> > 
> >  iofn2 : deduce lmnmax  =   4, lnmax  =   2,
> >                 lmnmaxso=   4, lnmaxso=   2.
> >  memory : analysis of memory needs
> > ================================================================================
> >  Values of the parameters that define the memory need for DATASET  1.
> >    intxc =         0  ionmov =         0    iscf =         5     ixc =    
> >      1
> >   lmnmax =         2   lnmax =         2   mband =       120  mffmem =    
> >      1
> > P  mgfft =       288   mkmem =         1 mpssoang=         3     mpw =    
> > 110686
> >   mqgrid =      3001   natom =        28    nfft =   1990656    nkpt =    
> >      4
> >   nloalg =         4  nspden =         1 nspinor =         1  nsppol =    
> >      1
> >     nsym =         1  n1xccc =      2501  ntypat =         2  occopt =    
> >      1
> > ================================================================================
> > P This job should need less than                     608.986 Mbytes of 
> > memory.
> >   Rough estimation (10% accuracy) of disk space for files :
> >   WF disk file :    810.690 Mbytes ; DEN or POT disk file :     15.190 
> > Mbytes.
> > ================================================================================
> > 
> >  Biggest array : cg(disk), with    202.6741 MBytes.
> > -P-0000  leave_test : synchronization done...
> >  memana : allocated an array of    202.674 Mbytes, for testing purposes.
> >  memana : allocated     608.986 Mbytes, for testing purposes.
> >  The job will continue.
> > 
> >  DATASET    2 : space group P1 (#  1); Bravais aP (primitive triclinic)
> >  inkpts: Sum of    4 k point weights is    4.000000
> >    With present occopt=   1 , renormalize it to one
> > 
> >  inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 
> > 1 1
> >  chkneu : initialized the occupation numbers for occopt=    1
> >     spin-unpolarized case :
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
> >   2.00  2.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
> >   0.00  0.00
> >  For input ecut=  1.000000E+01 best grid ngfft=     288     288      24
> >        max ecut=  1.023281E+01
> >  getng: value of mgfft=     288 and nfft=     1990656
> >  getng: values of ngfft(4),ngfft(5),ngfft(6)     289     289      24
> >  getmpw: optimal value of mpw=  110686
> > 
> >  iofn2 : deduce lmnmax  =   4, lnmax  =   2,
> >                 lmnmaxso=   4, lnmaxso=   2.
> >  memory : analysis of memory needs
> > ================================================================================
> >  Values of the parameters that define the memory need for DATASET  2.
> >    intxc =         0  ionmov =         0    iscf =         5     ixc =    
> >      1
> >   lmnmax =         2   lnmax =         2   mband =        50  mffmem =    
> >      1
> > P  mgfft =       288   mkmem =         1 mpssoang=         3     mpw =    
> > 110686
> >   mqgrid =      3001   natom =        28    nfft =   1990656    nkpt =    
> >      4
> >   nloalg =         4  nspden =         1 nspinor =         1  nsppol =    
> >      1
> >     nsym =         1  n1xccc =      2501  ntypat =         2  occopt =    
> >      1
> > ================================================================================
> > P This job should need less than                     490.135 Mbytes of 
> > memory.
> >   Rough estimation (10% accuracy) of disk space for files :
> >   WF disk file :    337.789 Mbytes ; DEN or POT disk file :     15.190 
> > Mbytes.
> > ================================================================================
> > 
> >  Biggest array : f_fftgr(disk), with    151.8770 MBytes.
> > -P-0000  leave_test : synchronization done...
> >  memana : allocated an array of    151.877 Mbytes, for testing purposes.
> >  memana : allocated     490.135 Mbytes, for testing purposes.
> >  The job will continue.
> >  -outvars: echo values of preprocessed input variables --------
> >      acell    1.0000000000E+02  1.0000000000E+02  7.3174348315E+00 Bohr
> >        amu    2.80855000E+01  1.00794000E+00
> >     diemac    1.20000000E+01
> >       ecut    1.00000000E+01 Hartree
> >    ecuteps1   0.00000000E+00 Hartree
> >    ecuteps2   4.60000000E+00 Hartree
> >    ecutwfn1   0.00000000E+00 Hartree
> >    ecutwfn2   3.10000000E+00 Hartree
> >     getkss1        0
> >     getkss2       50
> >     jdtset      1    2
> >        kpt    0.00000000E+00  0.00000000E+00 -1.25000000E-01
> >               0.00000000E+00  0.00000000E+00 -3.75000000E-01
> >               0.00000000E+00  0.00000000E+00  1.25000000E-01
> >               0.00000000E+00  0.00000000E+00  3.75000000E-01
> > P    mkmem         1
> >      natom        28
> >      nband1      120
> >      nband2       50
> >     ndtset         2
> >      ngfft       288     288      24
> >       nkpt         4
> >      nstep       200
> >       nsym         1
> >     ntypat         2
> >        occ1   2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >        occ2   2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
> >               2.000000  2.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
> >               0.000000  0.000000
> >  optdriver1        0
> >  optdriver2        3
> >     ppmfrq1   0.00000000E+00 Hartree
> >     ppmfrq2   6.87212369E-01 Hartree
> >    spgroup         1
> >  symmorphi         0
> >     toldfe    1.00000000E-06 Hartree
> >      typat    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2
> >               2  2  2  2  2  2  2  2
> >        wtk      0.25000    0.25000    0.25000    0.25000
> >     xangst    2.1774419226E+01  2.6458859148E+01  9.6927622483E-01
> >               ..................
> >               ..................
> >               ..................
> >               ..................
> >      xcart    4.1147688868E+01  4.9999997369E+01  1.8316666044E+00
> >               ..................
> >               ..................
> >               ..................
> >               ..................
> >       xred    4.1147688868E-01  4.9999997369E-01  2.5031539694E-01
> >               ..................
> >               ..................
> >               ..................
> >               ..................
> >      znucl     14.00000    1.00000
> > 
> > ================================================================================
> > -P-0000  leave_test : synchronization done...
> > 
> >  chkinp: machine precision is   2.2204460492503131E-16
> > 
> >  chkinp: Checking input parameters for consistency, jdtset= 1.
> > 
> >  chkinp: Checking input parameters for consistency, jdtset= 2.
> > -P-0000
> > -P-0000 
> > ================================================================================
> > -P-0000 == DATASET  1 
> > ==================================================================
> > -P-0000
> > 
> >  iofn2 : deduce lmnmax  =   4, lnmax  =   2,
> >                 lmnmaxso=   4, lnmaxso=   2.
> >   distrb2: enter 
> >   mpi_enreg%parareel= 0
> >   mpi_enreg%paralbd= 0
> >   mpi_enreg%paral_compil_respfn= 0
> >   distrb2: exit 
> >  Unit cell volume ucvol=  7.3174348E+04 bohr^3
> >  Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 
> > degrees
> > 
> >  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 288 288  24
> >          ecut(hartree)=     10.000   => boxcut(ratio)=   2.02315
> > -P-0000  leave_test : synchronization done...
> > kpgio: loop on k-points done in parallel
> > - pspatm: opening atomic psp file    14si.pspnc
> >   Troullier-Martins psp for element  Si        Thu Oct 27 17:31:21 EDT 
> > 1994
> >   14.00000   4.00000    940714                znucl, zion, pspdat
> >     1    1    2    2      2001   0.00000      
> > pspcod,pspxc,lmax,lloc,mmax,r2well
> >     0   5.907  14.692    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
> >    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, 
> > epsatm
> >     1   2.617   4.181    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
> >    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, 
> > epsatm
> >     2   0.000   0.000    0   2.0872718        l,e99.0,e99.9,nproj,rcpsp
> >    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, 
> > epsatm
> >     1.80626423934776    0.22824404341771    1.17378968127746   
> > rchrg,fchrg,qchrg
> >  pspatm: epsatm=    1.43386982
> >          --- l  ekb(1:nproj) -->
> >              0    3.287949
> >              1    1.849886
> >  pspatm: atomic psp has been read  and splines computed
> > 
> > - pspatm: opening atomic psp file    1h.pspnc
> >   Troullier-Martins psp for element  H         Thu Oct 27 17:28:54 EDT 
> > 1994
> >    1.00000   1.00000    940714                znucl, zion, pspdat
> >     1    1    0    0      2001   0.00000      
> > pspcod,pspxc,lmax,lloc,mmax,r2well
> >     0   7.740  11.990    0   1.5855604        l,e99.0,e99.9,nproj,rcpsp
> >    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, 
> > epsatm
> >     0.00000000000000    0.00000000000000    0.00000000000000   
> > rchrg,fchrg,qchrg
> >  Note: local psp for atom with Z=  1.0
> >  pspatm: epsatm=    0.04198703
> >          --- l  ekb(1:nproj) -->
> >  pspatm: atomic psp has been read  and splines computed
> > 
> >    1.78187787E+03                                ecore*ucvol(ha*bohr**3)
> > -P-0000  wfconv:   120 bands initialized randomly with npw=110435, for 
> > ikpt=     1
> > -P-0000  leave_test : synchronization done...
> >  newkpt: loop on k-points done in parallel
> >  pareigocc : MPI_ALLREDUCE
> >  
> >  setup2: Arith. and geom. avg. npw (full set) are  110560.500  110560.429
> >  enter initro
> >  initro : for itypat=  1, take decay length=      1.1000,
> >  initro : indeed, coreel=     10.0000, nval=  4 and densty=  0.0000E+00.
> >  initro : for itypat=  2, take decay length=      0.6000,
> >  initro : indeed, coreel=      0.0000, nval=  1 and densty=  0.0000E+00.
> > 
> > ================================================================================
> > 
> >      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
> > maxfor
> > 
> >  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 288 288  24
> >          ecut(hartree)=     10.000   => boxcut(ratio)=   2.02315
> > 
> >  ewald : nr and ng are    8 and   45
> > 
> >  ITER STEP NUMBER     1
> >  vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
> > -P-0000  leave_test : synchronization done...
> >  vtorho: loop on k-points and spins done in parallel
> > 
> > ,Min el dens=  8.7518E-07 el/bohr^3 at reduced coord.  0.0069  0.1493  
> > 0.4583
> > ,Max el dens=  2.1994E-01 el/bohr^3 at reduced coord.  0.6042  0.5000  
> > 0.4583
> >  ETOT  1  -77.525767923602    -7.753E+01 1.708E-02 1.241E+03 3.756E-02 
> > 3.756E-02
> >  scprqt: <Vxc>= -3.1920845E-02 hartree
> >  scfcge:
> >  scfcge:istep-iline_cge-ilinmin lambda      etot             resid
> >  scfcge: actual     1-0-0   0.0000E+00 -7.752576792360E+01  4.8328E+01
> > 
> >   .............................................
> >   .............................................
> > 
> >  ITER STEP NUMBER    22
> >  vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 22
> > -P-0000  leave_test : synchronization done...
> >  vtorho: loop on k-points and spins done in parallel
> > 
> > ,Min el dens=  2.7450E-10 el/bohr^3 at reduced coord.  0.9410  0.0417  
> > 0.2500
> > ,Max el dens=  2.1254E-01 el/bohr^3 at reduced coord.  0.6042  0.5000  
> > 0.4583
> >  ETOT 22  -77.731665580830    -5.966E-08 3.688E-06 4.358E-02 4.241E-05 
> > 4.895E-04
> >  scprqt: <Vxc>= -1.7237925E-02 hartree
> > 
> >  At SCF step   22, etot is converged :
> >   for the second time, diff in etot=  5.966E-08 < toldfe=  1.000E-06
> > -P-0000  leave_test : synchronization done...
> > forstrnps: loop on k-points and spins done in parallel
> > -P-0000  leave_test : synchronization done...
> > forstrnps: loop on k-points and spins done in parallel
> > 
> >  Cartesian components of stress tensor (hartree/bohr^3)
> >   sigma(1 1)=  1.63063121E-06  sigma(3 2)= -1.93262486E-12
> >   sigma(2 2)=  1.70719506E-06  sigma(3 1)=  1.34868679E-08
> >   sigma(3 3)=  1.47931180E-06  sigma(2 1)= -2.95973572E-10
> >  
> > 
> > ======================================================================
> >  Calculating and writing out Kohn-Sham electronic Structure file
> >  Using diagonalized wavefunctions and energies (kssform=1)
> > 
> >  Additional amount of memory required by "outkss" routine= 1976.64 Mbytes.
> > 
> >  Sorting g-vecs for an output of states on an unique "big" PW basis.
> >  The inversion was not found in the symmetries list.
> >  - outkss - COMMENT :
> >    GW program uses the original set of symmetries
> >  Shells found:
> >  number of shell    number of G vectors      cut-off energy
> >                1                      1               0.000
> >                2                      2               0.002
> >                3                      3               0.002
> >                4                      4               0.002
> >                5                      5               0.002
> >                6                      6               0.004
> >                7                      7               0.004
> >                8                      8               0.004
> >                9                      9               0.004
> >               10                     10               0.008
> >               11                     11               0.008
> >               12                     12               0.008
> >               13                     13               0.008
> >               14                     14               0.010
> >               15                     15               0.010
> >               16                     16               0.010
> >               17                     17               0.010
> >               18                     18               0.010
> >               19                     19               0.010
> >               20                     20               0.010
> >               21                     21               0.010
> >               22                     22               0.016
> >               23                     23               0.016
> >               24                     24               0.016
> >               25                     25               0.016
> >               26                     26               0.018
> >               27                     27               0.018
> >               28                     28               0.018
> >               29                     29               0.018
> >               30                     30               0.020
> >               31                     31               0.020
> >               32                     32               0.020
> >               33                     33               0.020
> >               34                     34               0.020
> >               35                     35               0.020
> >               36                     36               0.020
> > ...............................
> > 
> >             ****                   ****              11.326
> >             ****                   ****              11.326
> >             ****                   ****              11.326
> >             ****                   ****              11.326
> > 
> > 
> >  Since the number of g's to be written on file
> >  was 0 or too large, it has been set to the max. value.,
> >  computed from the union of the sets of G vectors for the different 
> > k-points.
> >  Number of g-vectors written on file is: *****
> >  Number of bands written on file is:    50
> > 
> >  Since the number of bands to be computed
> >  is less than the number of G-vectors found,
> >  the program will perform partial diagonalizations.
> > 
> >  Amount of disk space required by _STA file=  378.38 Mbytes.
> > 
> >  Opening file for KS structure output: Sio_DS1_KSS
> >  number of Gamma centered plane waves 122911
> >  number of Gamma centered shells 122911
> >  number of bands     50
> >  maximum angular momentum components      3
> >  number of symmetry operations  1 (without inversion)
> >    *   g( 1)=  0  0  0
> >    *   g( 2)=  1  0  0
> >    *   g( 3)= -1  0  0
> >    *   g( 4)=  0  1  0
> >    *   g( 5)=  0 -1  0
> >    *   g( 6)=  1  1  0
> >    *   g( 7)= -1  1  0
> >    *   g( 8)=  1 -1  0
> >    *   g(****)=-30 13 -5
> >    *   g(****)= 13 30 -5
> >    *   g(****)=-13 30 -5
> >    *   g(****)= 13-30 -5
> >    *   g(****)=-13-30 -5
> >    *   g(****)= 30-13 -5
> >    *   g(****)=-30-13 -5
> > -P-0000
> > -P-0000  k-point   1
> > -P-0000  Calculating <G|H|G'> elements
> > 
> 
> 
-- 
Dr. Riad Shaltaf                   UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 24 51            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)