[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
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