As a reminder, lattice constants in the case.struct file are always in
bohr. The "unit=ang' is only used by w2web, which is a flag that tells
the program if the value should be converted or not for display in
StructGen.
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html]
On 8/19/2014 8:39 PM, Oleg Rubel wrote:
It seems that you have units set to Angstroms (unit=ang), but the
actual values are in Bohr (8.178738 Ang would be too much).
Oleg
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang <miz...@eng.ucsd.edu> wrote:
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: miz...@eng.ucsd.edu
Group website: http://ne.ucsd.edu/smeng/
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