Re: [Wien] case.clmsum_so and case.clmsum files

2016-02-01 Thread Peter Blaha
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

[Wien] reference Singh 94

2016-02-01 Thread Tuan Vu
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

Re: [Wien] reference Singh 94

2016-02-01 Thread tran
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.

[Wien] Need help; Can fold2Bloch unfold the band from K to K'?

2016-02-01 Thread Yongbeom Cho
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

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

2016-02-01 Thread Oleg Rubel
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