The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

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