The ABINIT Users Mailing List ( CLOSED )

[ha sa <ha_sadi@yahoo.com>]

Dear abinit users,

      I tried to run a simple slab calculation on two different pcs, the calculations went well on a Pentium 4 ,768 DDRAM pc ,but when I tried exactly the same run on Pentium 3 ,256 DDRAM pc,I got the error in the attached log file,attached also is my input file.

      I also tried to run a very simple tutorial input file on the Pentium 3 pc, and I

got the same error in the log file. 

      I use the same abinit sequential version on both pcs ,ver.(4.6.2).

      Is the problem related to the used pc or to the abinit version, or something else?

 

Thank you so much for any help.

Hanan

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  Give name for formatted input file: 
t46.in
  Give name for formatted output file:
t46.out
  Give root name for generic input files:
t4xi
  Give root name for generic output files:
t4xo
  Give root name for generic temporary files:
t4x

 isfile : WARNING -
  Finds that output file t46.out
 already exists.
 new name assigned:t46.outA


 isfile : WARNING -
  Finds that output file t46.outA
 already exists.
 new name assigned:t46.outB


 Version 4.6.2  of ABINIT 
 (sequential version, prepared for a P6/Linux computer) 

 Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Sat 18 Mar 2006.
  
- input  file    -> t46.in
- output file    -> t46.outB
- root for input  files -> t4xi
- root for output files -> t4xo

 instrng :    53 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is /root/.gnome-desktop/relaxation 
calculations/77ir.hgh.txt
  read the values zionpsp=  9.0 , pspcod=   3 , lmax=   2

 iofn2 : deduce mpsang  =   3, n1xccc  =   0.

 invars1m : enter jdtset=     0
 ingeo : takes atomic coordinates from input array xcart
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : the symmetry operation no.   2 is an inversion
 symaxes : the symmetry operation no.   3 is a 2-axis 
 symplanes : the symmetry operation no.   4 is a mirror plane
 symaxes : the symmetry operation no.   5 is a 2-axis 
 symplanes : the symmetry operation no.   6 is a mirror plane
 symaxes : the symmetry operation no.   7 is a 2-axis 
 symplanes : the symmetry operation no.   8 is a mirror plane
 symplanes : the symmetry operation no.   9 is a mirror plane
 symaxes : the symmetry operation no.  10 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  11 is a -4 axis 
 symaxes : the symmetry operation no.  12 is a 4-axis 
 symplanes : the symmetry operation no.  13 is a mirror plane
 symaxes : the symmetry operation no.  14 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  15 is a -4 axis 
 symaxes : the symmetry operation no.  16 is a 4-axis 
 symspgr : spgroup= 123  P4/m m m   (=D4h^1)
 getkgrid : length of smallest supercell vector (bohr)=    8.748000E+01
       Simple Lattice Grid
 symkpt : found identity, with number  1
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=   42 and mkmem  =    42, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=   42 and mkqmem =    42, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=   42 and mk1mem =    42, ground state wf handled in 
core.

 Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
 invars2: take the default value of fband=  5.00000000E-01
 getkgrid : length of smallest supercell vector (bohr)=    8.748000E+01
       Simple Lattice Grid
 symkpt : found identity, with number  1

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 
1 1
 chkneu : initialized the occupation numbers for occopt=    4
    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  1.00  0.00
  0.00  0.00
 For input ecut=  3.000000E+01 best grid ngfft=      27      27     216
       max ecut=  3.008567E+01
 getng: value of mgfft=     216 and nfft=      157464
 getng: values of ngfft(4),ngfft(5),ngfft(6)      27      27     216
 invars2m apres getng
 getmpw: optimal value of mpw=    9160
 For input ecut=  9.668510E+00 best grid ngfft=      16      16     125
       max ecut=  9.915065E+00
 getng: value of mgfft=     125 and nfft=       32000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      17      17     125
 getmpw: optimal value of mpw=     189
forrtl: severe (168): Program Exception - illegal instruction
Image              PC        Routine            Line        Source            
 
abinis             08C0DE6C  Unknown               Unknown  Unknown
abinis             0875C222  Unknown               Unknown  Unknown
abinis             08052F28  Unknown               Unknown  Unknown
abinis             08048268  Unknown               Unknown  Unknown
abinis             08E89F1C  Unknown               Unknown  Unknown
abinis             08048121  Unknown               Unknown  Unknown

# Crystalline iridium : computation of the total energy
#
# Determination of the surface energy of iridium  :
# Relaxation

#Definition of the unit cell
acell  3*7.29  # Lattice parameters of bulk iridium

rprim  0.5 -0.5  0.0    #unit cell consists of 5 Ir layers and 7 vacuum layers
       0.5  0.5  0.0    #each contributes with 0.5acell
       0.0  0.0  6.0    
iprcel 45

#Definition of occupation numbers
occopt 4
tsmear 0.02

#Definition of the k-point grid 
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt  12 12 1  
nshiftk 2
shiftk  0.5 0.0 0.0
        0.0 0.5 0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 77          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Aluminum
                         

#Definition of the atoms
natom 5           # 5 atoms per cell: 5 aluminum layers and seven vacuum
typat 5*1         # These atoms are of type 1, that is, iridium
xcart            
     2*0 0
     0 2*3.845 
     2*0 7.29
     0 3.645 10.935
     2*0 14.58
 
#Exchange-correlation functional
ixc 1           # LDA hgh

#Definition of the planewave basis set
ecut  30.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
iscf 3
nstep 100          # Maximal number of SCF cycles
toldff 5.0d-6