[Wien] Problem with running Wien2k
Jean_Claude Le Bossé
jean-claude.lebosse at insa-lyon.fr
Wed Feb 4 18:10:16 CET 2009
Dear users,
After installing the fedora 10 OS x86-64 (instead of the 32-bit linux
system), and the 11.0 professionnal Intel 64-bit fortran compiler
(instead of the 32-bit intel compiler (version 10.0)), I come back to
the installation of Wien2k. I have to face the following problem.
Running the command line x nn, I get the following message.
argv1: Indice hors limites.
Curiously, TiC.struct has the form
/TiC
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
C NPT= 781 R0=0.00010000 RMT= 1.9100 Z: 6.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
/
I note that there is no symmetry operation ! Very curious. I certainly
do something wrong.
Can you help me ?
JCLB
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