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

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

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'?

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