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

[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 0.0000000 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
> ----------------------------------------------------------------------------------------------------
> 
> 
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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