[Wien] Density error when switching off the symmetry of Aluminum FCC

[Abedalhasan Breidi]

Dear Wien2k users and developers,

I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 3 face-centered)
 explicitly given  and no symmetry considered. 
I have made the initialization skipping executing the symmetry shell.
every thing goes ok during the initialization until executing the starting density:
density.error file is produced:
   'ROTDEF' - no symmetry operation found.

 
'ROTDEF' - for jatom, index 1 1

 
'ROTDEF' - atomposition of jatom   0.0000000   0.0000000   0.0000000

 
'ROTDEF' - atomposition of index   0.0000000   0.0000000   0.0000000
     

 How can I proceed if I want to not use any kind of symmetry? please see below my mater input struct file  
 

P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=bohr
  7.653000  7.653000  7.653000 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       6
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       7
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       8

thanks in advance and best regards 
--------------------------------------------------------------------------------------------------
 Abedalhasan BREIDI
 PhD student in Condensed Matter
 Université de Metz - Institut de Physique
 LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
 Adresse:1 Boulevard Arago- BP 87811
 57078 METZ CEDEX 3 - FRANCE
 http://www.univ-metz.fr/recherche/labos/lpmd/
 Abedalhasan.breidi at univ-metz.fr
----------------------------------------------------------------------------------------------------


 		 	   		  
_________________________________________________________________
Hotmail: Free, trusted and rich email service.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/10599b70/attachment.htm>