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] case.clmsum_so and case.clmsum files

2016-01-31 Thread Majid Yazdani
Dear Wien2k authors and users I‘m interested to study the topology of electron charge density of these cases using the critic2 code. To calculate the electronic structures, I used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA exchange-correlation functionals. The spin polarization