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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
