See comments below.
here is correct inst configuration from attached struct file:
This configuration is uddu and not udud. Right?
The answer to the above question depends on how you define udud. It is
udud if you define it as follows.
For the "instgen_lapw -ask" input and case.inst below, y
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
Dear Sir,We get SG 8 Cm if we run sgroup with "x sgroup -settol .0100".
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 decid
From the files you sent, I never get Cm space group.
Anyway, if it is antiferromagnetic, it has only TWO Fe sites, one with
spin-up and one with dn.
So I used your struct file, but the 4 Fe atoms should probably not be
splitted into 1-4, but into two positions, each with multiplicity 2,
such
Dear Wien2k Users and Experts,
We already got sufficient help from Dr. Gavin in this case but we are not
convinced from the space group point of view.
With the original CIF file (attached), we want to check the ground state energy
of the AFM case of "Cs3Fe2Cl9" (conventional standard and symmetr
5 matches
Mail list logo
