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

2010-05-04 Thread 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   0.000   0.000   0.000

 
'ROTDEF' - atomposition of index   0.000   0.000   0.000
 

 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 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.5000 Y=0.5000 Z=0.
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   8  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   3
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   4
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   7
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   8

thanks in advance and best regards 
--
 Abedalhasan BREIDI
 PhD student in Condensed Matter
 Universit? 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



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

2010-05-04 Thread Stefaan Cottenier 

You should make all four positions explicitly inequivalent (by replacing 
the first space after 'Al' by 1-2-3-4, respectively) and do not skip the 
symmetry step (start with 0 symmetry operation in your initial 
case.struct, to let the proper symmetry operations be generated).

Stefaan

> 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 0.000 0.000 0.000
>   'ROTDEF' - atomposition of index 0.000 0.000 0.000 
> 
>  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 90.00 90.00 90.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0. Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.5000 Y=0. Z=0.5000
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>8  NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>2
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>3
> -1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>4
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>5
>  1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>6
>  1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>7
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>8
> 
> thanks in advance and best regards
> --
>  Abedalhasan BREIDI
>  PhD student in Condensed Matter
>  Universit? 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. Get it now. 
> 
> 
> 
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be