[Wien] Lapw1

[Laurence Marks]

This is a standard problem, mentioned many times in the mailing list.
You probably used a cif file with atom positions of 0.3333 0.6667
0.67082 (for instance) which is too low in symmetry. You need to you 8
digits, e.g. 0.33333333 0.66666667 0.67082.

Your struct file will not initialize. Do not ignore errors during the
initialize, you need to pay attention to them.

With you current file do "x patchsymm ; cp case.struct_new
case.struct" and re-initialize.

On Fri, Mar 2, 2012 at 7:58 AM, ben amara imen <imen.benamara5 at gmail.com> wrote:
> Hello Dear Marks
>
> Thanks for your interest. Firstly, i want to tell you that I have chosen
> Rmt(Ga)=2 A°   and Rmt(S)=1.8 A° .There are no overlapping
>
> This is my case.struct file which you asked me :
>
>
> GaS
> H   LATTICE,NONEQUIV.ATOMS:  2 194
> P63/mmc
> MODE OF CALC=RELA
> unit=ang
>   6.787899  6.787899 29.224626 90.000000
> 90.000000120.000000
> ATOM  -1: X=0.33330000 Y=0.66670000 Z=0.67082000
>           MULT=12          ISPLIT= 4
>       -1: X=0.33330000 Y=0.66660000 Z=0.67082000
>       -1: X=0.33340000 Y=0.66670000 Z=0.67082000
>       -1: X=0.66670000 Y=0.33330000 Z=0.17082000
>       -1: X=0.66670000 Y=0.33340000 Z=0.17082000
>       -1: X=0.66660000 Y=0.33330000 Z=0.17082000
>       -1: X=0.66670000 Y=0.33330000 Z=0.32918000
>       -1: X=0.66660000 Y=0.33330000 Z=0.32918000
>       -1: X=0.66670000 Y=0.33340000 Z=0.32918000
>       -1: X=0.33330000 Y=0.66670000 Z=0.82918000
>       -1: X=0.33340000 Y=0.66670000 Z=0.82918000
>       -1: X=0.33330000 Y=0.66660000 Z=0.82918000
> Ga1        NPT=  781  R0=0.00005000 RMT=    2.1900   Z:
> 31.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.10191000
>           MULT=12          ISPLIT= 4
>       -2: X=0.33330000 Y=0.66660000 Z=0.10191000
>       -2: X=0.33340000 Y=0.66670000 Z=0.10191000
>       -2: X=0.66670000 Y=0.33330000 Z=0.60191000
>       -2: X=0.66670000 Y=0.33340000 Z=0.60191000
>       -2: X=0.66660000 Y=0.33330000 Z=0.60191000
>       -2: X=0.66670000 Y=0.33330000 Z=0.89809000
>       -2: X=0.66660000 Y=0.33330000 Z=0.89809000
>       -2: X=0.66670000 Y=0.33340000 Z=0.89809000
>       -2: X=0.33330000 Y=0.66670000 Z=0.39809000
>       -2: X=0.33340000 Y=0.66670000 Z=0.39809000
>       -2: X=0.33330000 Y=0.66660000 Z=0.39809000
> S 1        NPT=  781  R0=0.00010000 RMT=    2.1900   Z:
> 16.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        3
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>        4
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>        5
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>        6
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        7
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        8
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        9
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       10
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       11
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.50000000
>       12
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>       13
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>       14
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       15
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       16
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.50000000
>       17
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       18
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       19
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       20
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       21
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       22
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>       23
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>       24
> Can you help me?  Thanks in advance
>  Regards !



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi