The case.clmsum_sofile is just a temporary file created by initso_lapw
from the normal (non-so) case.clmsum. (because in spin-polarized
calculations symmetry could be reduced by so and some atomic positions
could split into non-equivalent sites. Thus case.clmsup/up/dn files need
to be modified
Am I understand correctly that you expect the K point (0 0 0.5) to transform
into (-0.375 0 0.375) after unfolding?
What is the size of the supercell?
Oleg
> On Feb 1, 2016, at 10:32, Yongbeom Cho wrote:
>
> Dear all,
>
> I want to unfold the bandstructure from K to K' in fcc
> (-0.375 0 0.
Dear all,
I want to unfold the bandstructure from K to K' in fcc
(-0.375 0 0.375) <= K
(0 0 0.5)<= K'
Can fold2Bloch unfold this band?
Best ragards,
Yongbeom Cho
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theoch
http://www.springer.com/us/book/9780387287805
For SO, there are also the papers cited in Sec. 2.2.1 of the UG.
On Mon, 1 Feb 2016, Tuan Vu wrote:
Hi all
i just read userguide's inĀ 7.6 LAPWSO (adds spin orbit coupling) but i can't
findĀ reference Singh 94. Please give me link this refence.
B
Hi all
i just read userguide's in *7.6 LAPWSO (adds spin orbit coupling) but i
can't find *reference Singh 94. Please give me link this refence.
Best regards
Tuan Vu PhD student
Don state technical university
___
Wien mailing list
Wien@zeus.theochem.tu
5 matches
Mail list logo