The ABINIT Users Mailing List ( CLOSED )

["Quan Phung Manh" <manhquank9@gmail.com>]

Hi
@ Anglade Pierre-Matthieu
I am using abinit 5.4.3
- In windows, compile by both gfortran and pgf.
- In ubuntu, download from http://packages.ubuntu.com/hardy/science/abinit
- And in IBM linux parallel system, using mpi

I use LDA (Teter "extended norm-conserving") pseudopotential files from http://www.abinit.org/Psps/?text=../Psps/LDA_EX/lda

And the problem is from the psp files (I think so)

@  Matteo Giantomassi
Here is the log file

.Version 5.4.3  of ABINIT
.(sequential version, prepared for a i686_mingw32_UNKNOWN computer)

.Copyright (C) 1998-2007 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.txt .
 Please read ~abinit/doc/users/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

.Starting date : Sun 31 Aug 2008.
 
- input  file    -> input
- output file    -> output
- root for input  files -> in
- root for output files -> out


 Symmetries : space group Pm (#  6); Bravais mP (primitive monocl.)
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         2
  lmnmax =         4   lnmax =         4   mband =        25  mffmem =         1
P  mgfft =        50   mkmem =         3 mpssoang=         3     mpw =      5097
  mqgrid =      3001   natom =         6    nfft =     80000    nkpt =         3
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =         2  n1xccc =         0  ntypat =         2  occopt =         1
================================================================================
P This job should need less than                      31.266 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      5.835 Mbytes ; DEN or POT disk file :      0.612 Mbytes.
================================================================================

 -outvars: echo values of preprocessed input variables --------
     acell    8.6814000000E+00  8.6814000000E+00  5.5917000000E+00 Bohr
       amu    4.78800000E+01  1.59994000E+01
    diemac    1.20000000E+01
      ecut    4.00000000E+01 Hartree
       ixc        11
       kpt    2.50000000E-01  2.50000000E-01  2.50000000E-01
             -2.50000000E-01  2.50000000E-01  2.50000000E-01
             -2.50000000E-01 -2.50000000E-01  2.50000000E-01
   kptrlen    1.11834000E+01
    kptopt         1
  kptrlatt    2  0  0   0  2  0   0  0  2
P    mkmem         3
     natom         6
     nband        25
     ngfft        50      50      32
      nkpt         3
     nstep       100
      nsym         2
    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
              0.000000
    shiftk    5.00000000E-01  5.00000000E-01  5.00000000E-01
   spgroup         6
    symrel    1  0  0   0  1  0   0  0  1       0  1  0   1  0  0   0  0  1
    toldfe    1.00000000E-06 Hartree
     typat    1  1  2  2  2  2
       wtk      0.25000    0.50000    0.25000
    xangst    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              2.2970000000E+00  2.2970000000E+00  1.4800000000E+00
              1.4000000000E+00  1.4000000000E+00  0.0000000000E+00
              3.1940000000E+00  3.1940000000E+00  0.0000000000E+00
              8.9700000000E-01  3.6970000000E+00  1.4800000000E+00
              3.6970000000E+00  8.9700000000E-01  1.4800000000E+00
     xcart    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              4.3407009091E+00  4.3407009091E+00  2.7967946650E+00
              2.6456165750E+00  2.6456165750E+00  0.0000000000E+00
              6.0357852432E+00  6.0357852432E+00  0.0000000000E+00
              1.6950843341E+00  6.9863174841E+00  2.7967946650E+00
              6.9863174841E+00  1.6950843341E+00  2.7967946650E+00
      xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              5.0000010472E-01  5.0000010472E-01  5.0016894057E-01
              3.0474538381E-01  3.0474538381E-01  0.0000000000E+00
              6.9525482563E-01  6.9525482563E-01  0.0000000000E+00
              1.9525472091E-01  8.0474548853E-01  5.0016894057E-01
              8.0474548853E-01  1.9525472091E-01  5.0016894057E-01
     znucl     22.00000    8.00000

================================================================================

chkinp: machine precision is  2.2204460492503131E-16   (What is this ???)

chkinp: Checking input parameters for consistency.

leave_new: decision taken to exit ...

I used nbankss=-1 just to check abinit can run. Actually, I use a medium number of bands.

Best regarded
Quan Phung Manh
--
Quan Phung Manh
Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
ĐT: 0906263816