[Wien] error in lapw1
Minghao Zhang
miz016 at eng.ucsd.edu
Wed Aug 20 04:06:39 CEST 2014
Dear Professor and all users,
I just installed the WIEN2K package and everything seems fine when I tried
to run the example TiC through w2web except the error in lapw1 like
following:
start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go)
> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w
> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> stop error
My struct. file is like this:
F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
MODE OF CALC=RELA unit=ang
8.178738 8.178738 8.178738 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
C NPT= 781 R0=0.00010000 RMT= 1.7700 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
Can anyone give me any clue for that error?
Thanks a lot and Best regards,
--
Minghao, Zhang, Graduate Student.
Department of NanoEngineering
University of California, San Diego
SME Building, room 242C
9500 Gilman Drive
La Jolla, CA 92093
Cell: 858-956-9058
e-mail: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140819/eea39703/attachment.htm>
More information about the Wien
mailing list