[Wien] Error in initialization step for Si example

Eesha Andharia esandhar at email.uark.edu
Fri Nov 1 02:51:23 CET 2019


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.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
<http://libc-2.12.so>       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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191101/db2258c9/attachment.html>


More information about the Wien mailing list