[Wien] Error in initialization step for Si example

[Peter Blaha]

The struct file has a fixed format and the atomic positions must be 
listed in a correct way.
When you edit the struct file with an editor,always use "overwriting", 
but do not shift digits to the left (positions of the second atom) or right.
Start over again.

Am 01.11.2019 um 02:51 schrieb Eesha Andharia:
> Dear Developers,
> I have always been able to successfully do the initialization step. 
> However, I get the following error message while doing initialization 
> and it stops working.
> /How should I proceed?/
> / next is symmetry
>  >   symmetry    (20:44:26) forrtl: severe (24): end-of-file during 
> read, unit 20, file /scrfs/storage/esandhar/home/Wein2k/new/Si/Si.struct
> Image              PC                Routine            Line        Source
> libifcoremt.so.5   00007F0ED388C572  for__io_return        Unknown  Unknown
> libifcoremt.so.5   00007F0ED38CC27D  for_read_seq_fmt      Unknown  Unknown
> symmetry           000000000042FA84  latsym_.A                  67  latsym.f
> symmetry           000000000040ADDE  MAIN__.A                   51 
>   symmetry.f
> symmetry           000000000040119E  Unknown               Unknown  Unknown
> libc-2.12.so <http://libc-2.12.so>       00007F0ED1BB1D20 
>   __libc_start_main     Unknown  Unknown
> symmetry           00000000004010A9  Unknown               Unknown  Unknown
> 0.006u 0.010s 0:00.02 50.0%     0+0k 0+8io 0pf+0w
> error: command   /scrfs/apps/WIEN2k/19.2el6/19.2/symmetry symmetry.def   
> failed
>   \n stop error \n/
> 
> Also, here is my Si.struct file:
> Si
> F   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=ang
>    10.26000  10.26000  10.26000  90.00000  90.00000  90.00000
> ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
>            MULT= 2          ISPLIT= 2
>         1: X=0.87500000 Y=0.87500000 Z=0.87500000
> Si1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    48      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         1
> -1 0 0 0.75000000
>   0-1 0 0.25000000
>   0 0 1 0.50000000
>         2
> -1 0 0 0.25000000
>   0 1 0 0.50000000
>   0 0-1 0.75000000
>         3
>   1 0 0 0.50000000
>   0-1 0 0.75000000
>   0 0-1 0.25000000
>         4
>   0 0 1 0.00000000
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>         5
>   0 0 1 0.50000000
> -1 0 0 0.75000000
>   0-1 0 0.25000000
>         6
>   0 0-1 0.75000000
> -1 0 0 0.25000000
>   0 1 0 0.50000000
>         7
>   0 0-1 0.25000000
>   1 0 0 0.50000000
>   0-1 0 0.75000000
> 
> Awaiting your reply.
> 
> Regards,
> Eesha
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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