The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Have you checked if your problem is not simply related to the fact
that your first SCF cycle do not converge ?
If it isn't the case, just make it converge (using iprcel, more steps,
an other mixing algorithm, a higher electronic temperature or a
combination of all those) and please tell us what happens.

regards

PMA

On Wed, May 14, 2008 at 6:59 AM,  <pratik_8mar@yahoo.com> wrote:
> Here is my Input file.. and below that i have put the out put for the abinit
>  compiled without  optimization and with debug flags on.. actually this
>  systemCd4Se4 has problem in SCF convergance but at least it should run on
>  abinip..
>  thanks for your response..
>  ___________________________________________________________________________
>  acell 20 20 20
>   rprim  1 0 0 0 1 0 0 0 1
>   ntypat 2
>   znucl 34 48
>   typat  2 1 1 2 1 2 2 1
>   xangst
>   0.00000 0.00000 0.00000
>   2.68800 0.00000 0.00000
>  -0.6489 2.608495 0.00000
>   2.0391 2.608495 0.00000
>   0.00000 0.00000 2.68800
>   2.68800 0.00000 2.68800
>  -0.6489 2.608495 2.68800
>   2.0391 2.608495 2.68800
>
>
>  istwfk 1
>   natom 8
>   diemac 12
>  toldff 5.0d-5
>  ionmov 7
>  ecut  953 ev
>  iscf 7
>  nstep 40
>  ixc 1
>  kptopt 0
>  nkpt 1
>  kpt 0 0 0
>  ntime 50
>  nsym 1
>  chkprim 0
>  optcell 0
>  
> ______________________________________________________________________________
>  log file for the abinit compiled with ought optimization and with debug 
> flags
>  on..
>  
> ###############################################################################
>    The Bravais lattice determined only from the primitive
>   vectors, bravais(1)=  7, 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    1 k point weights is    1.000000
>
>   inkpts : istwfk preprocessed, gives following first values (max. 6): 1
>   invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
>   invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in
>  core.
>   invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
>   invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in
>  core.
>   invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
>   invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in
>  core.
>
>   Symmetries : space group P1 (#  1); Bravais aP (primitive triclinic)
>   invars2: take the default value of fband=  1.25000000E-01
>   inkpts: Sum of    1 k point weights is    1.000000
>
>   inkpts : istwfk preprocessed, gives following first values (max. 6): 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
>   0.00
>   distrb2: enter
>   mpi_enreg%parareel=           0
>   mpi_enreg%paralbd=           0
>   mpi_enreg%paral_compil_respfn=           0
>   distrb2: exit
>   npfft and npband           1           1
>   For input ecut=  3.502211E+01 best grid ngfft=     108     108     108
>        max ecut=  3.597471E+01
>   getng: value of mgfft=     108 and nfft=     1259712
>   getng: values of ngfft(4),ngfft(5),ngfft(6)     109     109     108
>   getmpw: optimal value of mpw=   79117
>
>   getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
>                       lmnmaxso=   8, lnmaxso=   2.
>   memory : analysis of memory needs
>  
> ================================================================================
>   Values of the parameters that define the memory need of the present run
>    intxc =         0  ionmov =         7    iscf =         7     ixc =
>  1
>   lmnmax =         2   lnmax =         2   mband =        37  mffmem =
>  1
>  P  mgfft =       108   mkmem =         1 mpssoang=         3     mpw =
>  79117
>   mqgrid =      3001   natom =         8    nfft =   1259712    nkpt =
>  1
>   nloalg =         4  nspden =         1 nspinor =         1  nsppol =
>  1
>     nsym =         1  n1xccc =      2501  ntypat =         2  occopt =
>  1
>  
> ================================================================================
>  P This job should need less than                     391.261 Mbytes of 
> memory.
>   Rough estimation (10% accuracy) of disk space for files :
>   WF disk file :     44.669 Mbytes ; DEN or POT disk file :      9.613 
> Mbytes.
>  
> ================================================================================
>
>   Biggest array : f_fftgr(disk), with    153.7754 MBytes.
>   memana : allocated an array of    153.775 Mbytes, for testing purposes.
>   memana : allocated     391.261 Mbytes, for testing purposes.
>   The job will continue.
>   -outvars: echo values of preprocessed input variables --------
>      acell    2.0000000000E+01  2.0000000000E+01  2.0000000000E+01 Bohr
>        amu    7.89600000E+01  1.12411000E+02
>     diemac    1.20000000E+01
>       ecut    3.50221063E+01 Hartree
>     ionmov         7
>     istwfk      1
>  P    mkmem         1
>      natom         8
>      nband        37
>      ngfft       108     108     108
>       nkpt         1
>      nstep        40
>       nsym         1
>      ntime        50
>     ntypat         2
>        occ    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
>    spgroup         1
>     toldff    5.00000000E-05
>      typat    2  1  1  2  1  2  2  1
>     xangst    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>               2.6880000000E+00  0.0000000000E+00  0.0000000000E+00
>              -6.4890000000E-01  2.6084950000E+00  0.0000000000E+00
>               2.0391000000E+00  2.6084950000E+00  0.0000000000E+00
>               0.0000000000E+00  0.0000000000E+00  2.6880000000E+00
>               2.6880000000E+00  0.0000000000E+00  2.6880000000E+00
>              -6.4890000000E-01  2.6084950000E+00  2.6880000000E+00
>               2.0391000000E+00  2.6084950000E+00  2.6880000000E+00
>      xcart    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>               5.0795838240E+00  0.0000000000E+00  0.0000000000E+00
>              -1.2262432825E+00  4.9293411484E+00  0.0000000000E+00
>               3.8533405415E+00  4.9293411484E+00  0.0000000000E+00
>               0.0000000000E+00  0.0000000000E+00  5.0795838240E+00
>               5.0795838240E+00  0.0000000000E+00  5.0795838240E+00
>              -1.2262432825E+00  4.9293411484E+00  5.0795838240E+00
>               3.8533405415E+00  4.9293411484E+00  5.0795838240E+00
>       xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>               2.5397919120E-01  0.0000000000E+00  0.0000000000E+00
>              -6.1312164125E-02  2.4646705742E-01  0.0000000000E+00
>               1.9266702707E-01  2.4646705742E-01  0.0000000000E+00
>               0.0000000000E+00  0.0000000000E+00  2.5397919120E-01
>               2.5397919120E-01  0.0000000000E+00  2.5397919120E-01
>              -6.1312164125E-02  2.4646705742E-01  2.5397919120E-01
>               1.9266702707E-01  2.4646705742E-01  2.5397919120E-01
>      znucl     34.00000   48.00000
>
>  
> ================================================================================
>
>   chkinp: machine precision is   2.2204460492503131E-16
>
>   chkinp: Checking input parameters for consistency.
>
>   chkinp: WARNING -
>   The output files provided (_WFK, _DEN, _POT ...) are not given
>   for the whole real or reciprocical grid, but for a slide.
>   Consequence : the restart and various utilities (aim ...) do not work.
>  -P-0000
>  -P-0000
>  
> ================================================================================
>  -P-0000 == DATASET  1
>  ==================================================================
>  -P-0000
>   dtsetcopy : copying area  algalch    the actual size (           2
>   ) of the index (           1 )  differs from its standard size (          
>  0 )
>   dtsetcopy : copying area  kberry     the actual size (          20
>   ) of the index (           2 )  differs from its standard size (          
>  1 )
>   dtsetcopy : copying area  mixalch    the actual size (           2
>   ) of the index (           1 )  differs from its standard size (          
>  0 )
>   dtsetcopy : copying area  mixalch    the actual size (           2
>   ) of the index (           2 )  differs from its standard size (          
>  0 )
>   dtsetcopy : copying area  occ_orig   the actual size (          49
>   ) of the index (           1 )  differs from its standard size (          
> 37 )
>   dtsetcopy : copying area  shiftk     the actual size (           8
>   ) of the index (           2 )  differs from its standard size (          
>  1 )
>
>   getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
>                       lmnmaxso=   8, lnmaxso=   2.
>   npfft and npband           1           1
>   Unit cell volume ucvol=  8.0000000E+03 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= 108 108 108
>          ecut(hartree)=     35.022   => boxcut(ratio)=   2.02702
>  - pspatm: opening atomic psp file    34se.pspnc
>   Troullier-Martins psp for element  Se        Thu Oct 27 17:37:31 EDT 1994
>   34.00000   6.00000    940714                znucl, zion, pspdat
>     1    1    1    1      2001   0.00000
>  pspcod,pspxc,lmax,lloc,mmax,r2well
>     0   9.068  20.364    1   1.8424568        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1   5.300  11.403    0   1.8424568        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1.85251755370876    0.58085246563034    3.22255112745851
>  rchrg,fchrg,qchrg
>   pspatm: epsatm=   30.96134535
>          --- l  ekb(1:nproj) -->
>              0    3.199204
>   pspatm: atomic psp has been read  and splines computed
>
>  - pspatm: opening atomic psp file    48cd.pspnc
>   Troullier-Martins psp for element  Cd        Thu Oct 27 17:42:55 EDT 1994
>   48.00000  12.00000    940714                znucl, zion, pspdat
>     1    1    2    0      2001   0.00000
>  pspcod,pspxc,lmax,lloc,mmax,r2well
>     0   6.985  11.144    0   2.3780416        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1   2.452   4.565    1   2.8684763        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     2  15.239  19.567    1   2.3780416        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1.48692763900022    3.42408503786346    9.82338189540900
>  rchrg,fchrg,qchrg
>   pspatm: epsatm=   84.51721575
>          --- l  ekb(1:nproj) -->
>              1    0.679335
>              2   -6.932034
>   pspatm: atomic psp has been read  and splines computed
>
>    3.32578256E+04                                ecore*ucvol(ha*bohr**3)
>   mpi_enreg%paral_level           2
>   mpi_enreg%num_group_fft           1
>   before sum, npwtot       79117
>   after  sum, npwtot       79117
>  -P-0000  wfconv:    37 bands initialized randomly with npw= 79117, for 
> ikpt=
>   1
>
>   setup2: Arith. and geom. avg. npw (full set) are   79117.000   79117.000
>   initro : for itypat=  1, take decay length=      0.9500,
>   initro : indeed, coreel=     28.0000, nval=  6 and densty=  0.0000E+00.
>   initro : for itypat=  2, take decay length=      0.7500,
>   initro : indeed, coreel=     36.0000, nval= 12 and densty=  0.0000E+00.
>
>  
> ================================================================================
>
>   MOLDYN STEP NUMBER    0
>
> ------------------------------------------------------
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
> maxfor
>
>   getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 108 108 108
>          ecut(hartree)=     35.022   => boxcut(ratio)=   2.02702
>
>   ewald : nr and ng are    3 and   15
>
>   ITER STEP NUMBER     1
>   vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
>  -P-0000
>  -P-0000  Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  
> band
>  residuals:
>  -P-0000  res:  2.60E+00  2.55E+00  2.65E+00  2.78E+00  2.50E+00  2.48E+00
>  2.47E+00  2.39E+00
>  -P-0000  res:  2.24E+00  2.65E+00  2.57E+00  2.62E+00  2.62E+00  2.49E+00
>  2.38E+00  2.51E+00
>  -P-0000  res:  2.55E+00  2.38E+00  2.66E+00  2.27E+00  2.60E+00  2.56E+00
>  2.58E+00  2.59E+00
>  -P-0000  res:  2.62E+00  2.17E+00  2.57E+00  2.74E+00  2.50E+00  2.50E+00
>  2.90E+00  2.60E+00
>  -P-0000  res:  2.49E+00  2.57E+00  2.58E+00  2.62E+00  2.20E+00
>  -P-0000  ene:  8.19E-04  2.79E-03  6.67E-03  7.99E-03  1.25E-02  1.71E-02
>  2.37E-02  2.85E-02
>  -P-0000  ene:  3.05E-02  3.27E-02  3.61E-02  4.25E-02  4.80E-02  5.55E-02
>  6.20E-02  6.42E-02
>  -P-0000  ene:  6.55E-02  7.83E-02  9.58E-02  1.13E-01  1.36E-01  1.57E-01
>  1.72E-01  1.85E-01
>  -P-0000  ene:  2.24E-01  2.50E-01  2.84E-01  3.67E-01  4.46E-01  5.07E-01
>  6.68E-01  7.94E-01
>  -P-0000  ene:  8.60E-01  1.18E+00  1.48E+00  1.92E+00  4.46E+01
>  -P-0000  res:  1.66E+00  1.58E+00  2.16E+00  2.36E+00  2.39E+00  1.38E+00
>  2.44E+00  2.46E+00
>  -P-0000  res:  2.47E+00  2.43E+00  2.45E+00  2.45E+00  2.48E+00  2.47E+00
>  2.46E+00  2.48E+00
>  -P-0000  res:  2.44E+00  2.48E+00  2.48E+00  2.48E+00  2.47E+00  2.47E+00
>  2.47E+00  2.47E+00
>  -P-0000  res:  2.48E+00  2.46E+00  2.46E+00  2.47E+00  2.41E+00  2.48E+00
>  2.55E+00  2.48E+00
>  -P-0000  res:  2.47E+00  2.42E+00  1.95E+00  2.62E+00  1.91E+00
>  -P-0000  ene:  1.28E-04  1.38E-04  1.80E-04  2.62E-04  3.35E-04  5.57E-04
>  8.90E-04  1.46E-03
>  -P-0000  ene:  2.04E-03  2.70E-03  3.16E-03  3.65E-03  4.38E-03  5.95E-03
>  8.22E-03  1.07E-02
>  -P-0000  ene:  1.28E-02  1.79E-02  2.19E-02  2.71E-02  3.16E-02  5.52E-02
>  5.89E-02  6.33E-02
>  -P-0000  ene:  7.37E-02  8.71E-02  1.07E-01  1.45E-01  1.92E-01  3.64E-01
>  4.18E-01  5.35E-01
>  -P-0000  ene:  5.72E-01  6.68E-01  9.70E-01  1.09E+00  4.47E+01
>  -P-0000  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
>  0
>  -P-0000      eigenvalues (hartree) for   37  bands
>  -P-0000               after    3 non-SCF iterations with    4 CG line
>  minimizations
>  -P-0000   1.2783E-04  1.3783E-04  1.7997E-04  2.6174E-04  3.3468E-04
>  5.5697E-04
>  -P-0000   8.8953E-04  1.4634E-03  2.0389E-03  2.7025E-03  3.1568E-03
>  3.6512E-03
>  -P-0000   4.3811E-03  5.9491E-03  8.2161E-03  1.0679E-02  1.2820E-02
>  1.7862E-02
>  -P-0000   2.1885E-02  2.7064E-02  3.1572E-02  5.5202E-02  5.8881E-02
>  6.3335E-02
>  -P-0000   7.3690E-02  8.7107E-02  1.0683E-01  1.4478E-01  1.9159E-01
>  3.6404E-01
>  -P-0000   4.1789E-01  5.3494E-01  5.7236E-01  6.6772E-01  9.6967E-01
>  1.0950E+00
>  -P-0000   4.4697E+01
>
>  ,Min el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.0000  0.0000  
> 0.0000
>  ,Max el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.9907  0.9907  
> 0.9907
>   ETOT  1  -8.4432145345665    -8.443E+00 2.617E+00 5.014E+06 7.147E+00
>  7.147E+00
>   scprqt: <Vxc>= -2.3545461E-02 hartree
>
>  Simple mixing update:
>   residual square of the potential :   237054.627393205
>  .
>  .
>  .
>  .
>  ITER STEP NUMBER    39
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 39
>  -P-0000
>  -P-0000  Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  
> band
>  residuals:
>  -P-0000  res:  1.23E-02  1.10E-02  2.64E-02  2.77E-02  3.66E-02  2.81E-02
>  3.63E-02  1.33E-01
>  -P-0000  res:  5.96E-02  5.64E-02  5.35E-02  2.35E-02  2.10E-02  1.59E-02
>  1.26E-02  3.54E-02
>  -P-0000  res:  2.64E-02  1.32E-01  4.09E-01  7.84E-01  3.14E-02  2.90E-01
>  1.27E-01  4.99E-02
>  -P-0000  res:  5.85E-01  1.72E-01  1.43E-01  6.48E-02  9.91E-02  1.99E-02
>  1.92E-01  9.05E-03
>  -P-0000  res:  2.07E-02  1.31E-02  1.68E-02  2.69E-03  1.51E-02
>  -P-0000  ene: -8.43E+00 -8.42E+00 -8.40E+00 -8.39E+00 -8.38E+00 -8.30E+00
>  -8.30E+00 -8.22E+00
>  -P-0000  ene: -8.21E+00 -8.17E+00 -8.10E+00 -8.04E+00 -8.00E+00 -7.99E+00
>  -7.98E+00 -7.96E+00
>  -P-0000  ene: -7.90E+00 -7.86E+00 -7.75E+00 -7.56E+00 -7.00E+00 -6.96E+00
>  -6.55E+00 -6.40E+00
>  -P-0000  ene: -6.30E+00 -6.22E+00 -6.18E+00 -6.17E+00 -6.16E+00 -5.91E+00
>  -5.90E+00 -5.89E+00
>  -P-0000  ene: -5.86E+00 -5.86E+00 -5.82E+00 -5.81E+00 -5.62E+00
>  -P-0000  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
>  0
>  -P-0000      eigenvalues (hartree) for   37  bands
>  -P-0000               after    2 non-SCF iterations with    4 CG line
>  minimizations
>  -P-0000  -8.4275E+00 -8.4191E+00 -8.3989E+00 -8.3876E+00 -8.3752E+00
>  -8.2986E+00
>  -P-0000  -8.2974E+00 -8.2209E+00 -8.2082E+00 -8.1719E+00 -8.1042E+00
>  -8.0439E+00
>  -P-0000  -7.9976E+00 -7.9891E+00 -7.9819E+00 -7.9564E+00 -7.8968E+00
>  -7.8597E+00
>  -P-0000  -7.7529E+00 -7.5610E+00 -6.9968E+00 -6.9601E+00 -6.5500E+00
>  -6.3957E+00
>  -P-0000  -6.2953E+00 -6.2183E+00 -6.1833E+00 -6.1720E+00 -6.1598E+00
>  -5.9081E+00
>  -P-0000  -5.9025E+00 -5.8877E+00 -5.8635E+00 -5.8593E+00 -5.8229E+00
>  -5.8138E+00
>  -P-0000  -5.6190E+00
>
>  ,Min el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.0000  0.0000  
> 0.0000
>  ,Max el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.9907  0.9907  
> 0.9907
>   ETOT 39  -28.921554708528    -1.036E-03 7.845E-01 3.170E-22 2.308E-03
>  4.454E+00
>   scprqt: <Vxc>= -2.3545461E-02 hartree
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=   1.82      -1.20      0.494
>  -0.149      0.440E-01
>
>   ITER STEP NUMBER    40
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 40
>  -P-0000
>  -P-0000  Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  
> band
>  residuals:
>  -P-0000  res:  1.22E-02  1.09E-02  2.53E-02  2.75E-02  3.56E-02  2.62E-02
>  3.71E-02  1.30E-01
>  -P-0000  res:  6.06E-02  5.63E-02  5.32E-02  2.36E-02  2.08E-02  1.57E-02
>  1.25E-02  3.52E-02
>  -P-0000  res:  3.05E-02  1.11E-01  4.11E-01  7.78E-01  3.13E-02  2.86E-01
>  1.22E-01  4.94E-02
>  -P-0000  res:  5.79E-01  1.74E-01  6.98E-02  9.74E-02  1.43E-01  1.98E-02
>  1.92E-01  9.07E-03
>  -P-0000  res:  1.37E-02  2.03E-02  1.67E-02  2.69E-03  1.57E-02
>  -P-0000  ene: -8.43E+00 -8.42E+00 -8.40E+00 -8.39E+00 -8.38E+00 -8.30E+00
>  -8.29E+00 -8.22E+00
>  -P-0000  ene: -8.21E+00 -8.17E+00 -8.10E+00 -8.04E+00 -8.00E+00 -7.99E+00
>  -7.98E+00 -7.96E+00
>  -P-0000  ene: -7.90E+00 -7.86E+00 -7.75E+00 -7.57E+00 -7.00E+00 -6.96E+00
>  -6.55E+00 -6.40E+00
>  -P-0000  ene: -6.30E+00 -6.21E+00 -6.18E+00 -6.17E+00 -6.16E+00 -5.91E+00
>  -5.90E+00 -5.89E+00
>  -P-0000  ene: -5.86E+00 -5.86E+00 -5.82E+00 -5.81E+00 -5.61E+00
>  -P-0000  vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
>  0
>  -P-0000      eigenvalues (hartree) for   37  bands
>  -P-0000               after    2 non-SCF iterations with    4 CG line
>  minimizations
>  -P-0000  -8.4276E+00 -8.4191E+00 -8.3995E+00 -8.3875E+00 -8.3760E+00
>  -8.3019E+00
>  -P-0000  -8.2945E+00 -8.2227E+00 -8.2081E+00 -8.1719E+00 -8.1047E+00
>  -8.0441E+00
>  -P-0000  -7.9973E+00 -7.9895E+00 -7.9817E+00 -7.9560E+00 -7.8997E+00
>  -7.8625E+00
>  -P-0000  -7.7547E+00 -7.5665E+00 -6.9968E+00 -6.9593E+00 -6.5509E+00
>  -6.3958E+00
>  -P-0000  -6.2981E+00 -6.2125E+00 -6.1823E+00 -6.1745E+00 -6.1587E+00
>  -5.9079E+00
>  -P-0000  -5.9024E+00 -5.8877E+00 -5.8616E+00 -5.8613E+00 -5.8233E+00
>  -5.8139E+00
>  -P-0000  -5.6082E+00
>
>  ,Min el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.0000  0.0000  
> 0.0000
>  ,Max el dens=  0.0000E+00 el/bohr^3 at reduced coord.  0.9907  0.9907  
> 0.9907
>   ETOT 40  -28.931761846869    -1.021E-02 7.785E-01 8.218E-23 9.372E-03
>  4.455E+00
>   scprqt: <Vxc>= -2.3545461E-02 hartree
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=   1.64     -0.595     -0.179
>   0.233     -0.134
>
>   Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)= -4.69469831E-03  sigma(3 2)= -4.89047828E-06
>   sigma(2 2)= -3.62584316E-03  sigma(3 1)= -5.44017092E-05
>   sigma(3 3)= -4.19378520E-03  sigma(2 1)=  1.26070673E-03
>
>
>   scprqt:  WARNING -
>   nstep=   40 was not enough SCF cycles to converge;
>   maximum force difference=  9.372E-03 exceeds toldff=  5.000E-05
>
>   ioarr: writing density data
>   ioarr: file name is cdse8_1xo_TIM0_DEN
>   ioarr: data written to disk file cdse8_1xo_TIM0_DEN
>   Cartesian coordinates (bohr)
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   5.07958382398277E+00  0.00000000000000E+00  0.00000000000000E+00
>   -1.22624328250834E+00  4.92934114841515E+00  0.00000000000000E+00
>   3.85334054147443E+00  4.92934114841515E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  5.07958382398277E+00
>   5.07958382398277E+00  0.00000000000000E+00  5.07958382398277E+00
>   -1.22624328250834E+00  4.92934114841515E+00  5.07958382398277E+00
>   3.85334054147443E+00  4.92934114841515E+00  5.07958382398277E+00
>   Velocities (bohr/(atomic time unit))
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   Cartesian forces (hart/bohr); max,rms= 4.45537E+00 2.90495E+00 (free 
> atoms)
>   -1.12907800543770E+00 -1.50501753202831E+00 -1.46378416862729E+00
>   4.45537457106564E+00 -3.50085451280777E+00 -3.85075326483052E+00
>   -4.44997974405996E+00  3.56122116676361E+00 -3.85496924050358E+00
>   1.04089770623106E+00  1.35866452662955E+00 -1.25664807627896E+00
>   -3.25311128773469E+00 -4.14051846603262E+00  3.92901200607365E+00
>   1.57504151806463E+00 -1.22666752198161E+00  1.25236581353724E+00
>   -1.50357816426685E+00  1.25287233889012E+00  1.30767180299675E+00
>   3.26443340613787E+00  4.20030000056703E+00  3.93710512763270E+00
>
>   At the end of Moldyn step     0, POT.En.= -2.89317618468688E+01 Ha.
>                               KIN+POT.En.= -2.89317618468688E+01 Ha.
>   fconv : at Broyd/MD step   0, gradients have not converged yet.
>   max grad (force/stress) = 4.4554E+00 > tolmxf= 5.0000E-05 ha/bohr (free
>  atoms)
>
>
>
>   MOLDYN STEP NUMBER    1
>  ------------------------------------------------------
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
> maxfor
>
>   getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 108 108 108
>          ecut(hartree)=     35.022   => boxcut(ratio)=   2.02702
>
>   ewald : nr and ng are    3 and   15
>
>   invcb : BUG -
>   Fast computation of inverse cubic root failed.
>   Action : contact ABINIT group.
>   __________________________________________________________________________
>
>
> ----- Original Message ----
>  From: Anglade Pierre-Matthieu <anglade@gmail.com>
>  To: forum@abinit.org
>  Sent: Sunday, 11 May, 2008 1:30:39 AM
>  Subject: Re: [abinit-forum] Problem with abinip , linear algebra library
>
>  Hi,
>
>  Would you mind posting your input in order to help potential helpers ?
>  Would you mind, also, running the same job but with Abinit compiled
>  without optimization and with debug flags on ? If you don't, please
>  post the resulting error messages with your input.
>
>  regards
>
>  PMA
>
>  On Sat, May 10, 2008 at 8:18 AM, pratik dhuvad <pratik_8mar@yahoo.com> 
> wrote:
>  >
>  > Dear ABINIT users..
>  >                      I am trying to build parallal verson of ABINIT on a
>  > workstation with couble cpu(Xeon x5450 Quad core). I have installed LAM. 
> but
>  > i have not installed any linear algebra libraries.. when i made one run 
> it
>  > stopped giving
>  > _________________________________________________________________________
>  > MOLDYN STEP NUMBER    1
>  > ------------------------------------------------------
>  >
>  >      iter  Etot(hartree)      deltaE(h)  residm    vres2    diffor
>  > maxfor
>  >
>  >  getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 108 108 108
>  >          ecut(hartree)=    35.022  => boxcut(ratio)=  2.02702
>  >
>  >  ewald : nr and ng are    3 and  15
>  >
>  >  invcb : BUG -
>  >  Fast computation of inverse cubic root failed.
>  >  Action : contact ABINIT group.
>  >
>  > .Delivered    2 WARNINGs and  1 COMMENTs to log file.
>  > -P-0000
>  > -P-0000  leave_new : decision taken to exit ...
>  > 
> -----------------------------------------------------------------------------
>  > One of the processes started by mpirun has exited with a nonzero exit
>  > code.  This typically indicates that the process finished in error.
>  > If your process did not finish in error, be sure to include a "return
>  > 0" or "exit(0)" in your C code before exiting the application.
>  >
>  > PID 7076 failed on node n0 (127.0.0.1) with exit status 1.
>  > _______________________________________________________________________
>  >
>  > I am not getting which linear algebra library to be used.. Please 
> suggest me
>  > something ...
>  > Thanks in advance
>  >
>  > -:Pratik Dhuvad
>  > Research student
>  > The M S University of Baroda
>  > India
>  >
>  > ________________________________
>  > From Chandigarh to Chennai - find friends all over India. Click here.
>  > ________________________________
>  > Connect with friends all over the world. Get Yahoo! India Messenger.
>
>
>
>  --
>  Pierre-Matthieu Anglade
>



-- 
Pierre-Matthieu Anglade