[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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