Re: [Wien] Band structure with SO

Dear Dr. Blaha, Thank you very much. This issue about 'so' and 'up and dn' is confusing. And as I asked before about plasma frequency; The plasma frequency is connected with electrical conductivity; (plasma frequency)**2 = const*electrical conductivity so, if

[Wien] error messages from running LAPW2

Dear all, It seems I encountered LAPW2 problems whenever I run "run_lapw" or " x_nmr_lapw", I listed the error messages as below, could you please help me out? Thank you in advance! 1. error message after running " x_nmr_lapw": 1 symmetry operations without inversion NUMBER OF K-

Re: [Wien] Band structure with SO

Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you have to keep the sequence of the lapw1/lapwso steps: x lapw1 -band -up # without -orb, this will be added in the so step x lapw1 -band -dn x lapwso -up -orb # here one