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- From: "Sergey Lisenkov" <proffess@yandex.ru>
- To: forum@abinit.org
- Subject: Error within using pseudo from Opium package
- Date: Sun, 13 Mar 2005 16:01:30 +0300 (MSK)
Dear Abinit users and authors,
I try to test Pt pseudo taken from Opium package (Pt.fhi). I put single Pt
atom in box and tun the code. I got:
- pspatm: opening atomic psp file Pt.psp
OPIUM generated Pt potential
78.00000 10.00000 50203 znucl, zion, pspdat
6 11 2 0 2314 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.006521 amesh (Hamman grid)
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
Unknown 00B5540A Unknown Unknown Unknown
Unknown 00B5672B Unknown Unknown Unknown
abinis434 08AA64C6 Unknown Unknown Unknown
abinis434 08AA652D Unknown Unknown Unknown
abinis434 08529CAD Unknown Unknown Unknown
abinis434 0852B184 Unknown Unknown Unknown
abinis434 0850F88B Unknown Unknown Unknown
abinis434 08505FBB Unknown Unknown Unknown
abinis434 08062F0A Unknown Unknown Unknown
abinis434 0805B086 Unknown Unknown Unknown
abinis434 0804F2C4 Unknown Unknown Unknown
abinis434 0804A5A8 Unknown Unknown Unknown
Unknown 00B08AD4 Unknown Unknown Unknown
abinis434 0804A461 Unknown Unknown Unknown
This problem is appear on other platforms different from Linux. Using the
code compiled by Intel compiler 7.1 I can see an another discription:
Deallocate error 492: Array is not allocated
End of diagnostics
Could anybody tell me what is wrong? My input file is here:
#Definition of the unit cell
acell 6 6 6 # The keyword "acell" refers to the
# lengths of the primitive vectors (in Bohr)
#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 78 # 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 Hydrogen.
#Definition of the atoms
natom 1
typat 1
xcart # This keyword indicate that the location of the atoms
0.0 0.0 0.0
#Definition of the planewave basis set
ecut 50.0 # Maximal plane-wave kinetic energy cut-off, in Hartree
#Definition of the k-point grid
nkpt 1 # Only one k point is needed for isolated system,
# taken by default to be 0.0 0.0 0.0
#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
Thanks a lot,
Best wishes,
Sergey
- Error within using pseudo from Opium package, Sergey Lisenkov, 03/13/2005
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