With instgen_lapw, you specify just ud or dn in that case as you have
two nonequivalent positions. Thus, only the one u and one d that you
see in case.inst. However, you have a multiplicity of 2 for each of the
two nonequivalent positions. So one of the nonequivalent Fe positions
corresponds to two atoms with uu. The dd comes from the second
nonequivalent position. In total, when you arrange the uu from the
first two Fe atoms and dd from the second two Fe atoms that gives you an
udud configuration.
On 8/23/2018 5:20 AM, Enamul Haque wrote:
Dear Sir,
We get SG 8 Cm if we run sgroup with "x sgroup -settol .00000100".
Anyway, now we are convinced with SG P63mc which belongs to the
hexagonal family.
From the new structure file (two Fe sites with multi. 2) we got below
case.inst file but I am not able to get the point "how I can decide
udud configuration" from this case.inst file?
......
.....
......
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,2.5 N
3,-3,0.0 N
4,-1,1.0 N >>> u
4,-1,0.5 N >>> d
......
.........
.........
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N
3,-3,2.5 N
4,-1,0.5 N >> d
4,-1,1.0 N >>> u
****
**** END of input (instgen_lapw)
Best Regards,
Enamul Haque
Mawlana Bhashani Science and Technology University
Tangail, Bangladesh.
Email: ena...@mailaps.org
Cell: +8801831911133
_______________________________________________
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
