[Wien] Error in initialization step for Si example

[Laurence Marks]

Your struct file says it has 48 symmetry operations, but in fact only has
8. Something went wrong, probably you answered a question wrong or started
with a bad file.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Oct 31, 2019, 20:51 Eesha Andharia <esandhar at email.uark.edu> wrote:

> 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?*
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> * 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.structImage              PC
>              Routine            Line        Sourcelibifcoremt.so.5
> 00007F0ED388C572  for__io_return        Unknown  Unknownlibifcoremt.so.5
> 00007F0ED38CC27D  for_read_seq_fmt      Unknown  Unknownsymmetry
> 000000000042FA84  latsym_.A                  67  latsym.fsymmetry
> 000000000040ADDE  MAIN__.A                   51  symmetry.fsymmetry
>   000000000040119E  Unknown               Unknown  Unknownlibc-2.12.so
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__libc-2D2.12.so&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=iXrzasaxA82Y3OByeV7FIoEy5vktJ8QdL4R_cel-CQs&s=ySSNT-eC_KOfizJkU2b9VQLVwM0tNdkQNuB2tn2rp8E&e=>
>       00007F0ED1BB1D20  __libc_start_main     Unknown  Unknownsymmetry
>       00000000004010A9  Unknown               Unknown  Unknown0.006u 0.010s
> 0:00.02 50.0%     0+0k 0+8io 0pf+0werror: 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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