The ABINIT Users Mailing List ( CLOSED )

[<pratik_8mar@yahoo.com>]

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.
> ________________________________
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-- 
Pierre-Matthieu Anglade