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[verstraete@pcpm.ucl.ac.be]

An identical input file (attached) gives a runtime error in abinit 4.3.3
and predecessors on a HP 8500, but runs fine on alpha machines. The bug is
in a line of invars0.f

mxntypat =maxval(dtsets(1:ndtset_alloc)%ntypat)

which returns mxntypat=0 despite the fact that dtsets(1)%ntypat=1.  
ndtset_alloc is 1, but this should be allowed since dtsets appears as an
array.

If mxntypat is forced to one, a core dump results after the symmetries are 
found (log attached).

Any hints or compassion?

Matthieu


-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52# Ag slab 

#Definition of the atom types
ntypat 1 
znucl 47    # Ag

kptrlatt 10 0 0  0 10 0  0 0 1

#Definition of the planewave basis set
ecut  50.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the unit cell 1 couche = 4.53  bohr for Ag

#  acell  2*5.6090264006 65
  acell  2*5.5926   65
  xred 
  3.3333333333E-01   6.6666666667E-01  -0.140267
  0.0                0.0               -0.0690366
  6.6666666667E-01   3.3333333333E-01   0.0
  3.3333333333E-01   6.6666666667E-01   0.0690366
  0.0                0.0                0.140267



#  xred
#  3.3333333333E-01   6.6666666667E-01  -0.133
#  0.0                0.0               -0.067
#  6.6666666667E-01   3.3333333333E-01   0.0
#  3.3333333333E-01   6.6666666667E-01   0.067
#  0.0                0.0                0.133

#Definition of the atoms
natom 5
typat 1 1 1 1 1 
#  11 par Ag
nband  40

prt1dm 1
prtden 1
prtdos 2

#Optimization of the lattice parameters
ionmov  2 
ntime  30
#dilatmx 1.05
ecutsm  0.5
#optcell 9

#Definition of the k-point grid
kptopt 1

nshiftk 1
shiftk 0.0 0.0 0.5

#Definition of the SCF procedure
nstep 500          # Maximal number of SCF cycles
iscf 3
#diemix 0.6
iprcel 45

#Definition of occupation numbers
occopt 4
tsmear  0.03
ixc 11

angdeg 90 90 120

tolvrs 1.0d-5
#toldfe 1.0d-10 

cpuh 160

  ABINIT 
  
  Give name for formatted input file: 
input
  Give name for formatted output file:
out.ag5_7
  Give root name for generic input files:
iag5_7
  Give root name for generic output files:
oag5_7
  Give root name for generic temporary files:
tmpag5_7

 Version 4.3.3  of ABINIT 
 (sequential version, prepared for a hp computer) 

 Copyright (C) 1998-2003 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.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Mon 19 Apr 2004.
  
- input  file    -> input
- output file    -> out.ag5_7
- root for input  files -> iag5_7
- root for output files -> oag5_7
 instrng :    72 lines of input have been read
  mxnatom =  5
 mxntypat,ndtset_alloc, dtsets(1:ndtset_alloc)%ntypat  1 1 1
 npsp,intarr =  1 1 1633968487

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is 
/home/pcpm/mverstra/WorkSpace/pspfiles/Ag.fhi
  read the values zionpsp= 11.0 , pspcod=   6 , lmax=   3

 iofn2 : deduce mpsang  =   4, n1xccc  =   0.

 invars1m : enter jdtset=     0

 ingeo : use angdeg to generate rprim.
 ingeo : takes atomic coordinates from input array xred
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : the symmetry operation no.   2 is an inversion
 symplanes : the symmetry operation no.   3 is a secondary m plane
 symaxes : the symmetry operation no.   4 is a secondary 2-axis 
 symaxes : the symmetry operation no.   5 is a 3-axis 
 symspgr : the symmetry operation no.   6 is a -3 axis 
 symplanes : the symmetry operation no.   7 is a secondary m plane
 symaxes : the symmetry operation no.   8 is a secondary 2-axis 
 symaxes : the symmetry operation no.   9 is a 3-axis 
 symspgr : the symmetry operation no.  10 is a -3 axis 
 symplanes : the symmetry operation no.  11 is a secondary m plane
 symaxes : the symmetry operation no.  12 is a secondary 2-axis 
 symspgr : spgroup= 164  P-3 m 1   (=D3d^3)
 getkgrid : length of smallest supercell vector (bohr)=    5.592600E+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=   14 and mkmem  =    14, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=   14 and mkqmem =    14, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=   14 and mk1mem =    14, ground state wf handled in 
core.

 Symmetries : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
Bus error (core dumped)