[Wien] UP spin and DN spin occupation

Dear Wien2k users, For the first time I am doing the occupation analysis in Wien2k code . I want to know about the the *upspin and down spin occupations* for a spin polarized calculations. I do understand that :QTL is printing the occupations of different orbital. But I do not know how to get for

Re: [Wien] UP spin and DN spin occupation

Look in the case.scf file to see if there are two :QTLxxx lines written per iteration in the case.scf file [1,2]. For example: - :ITE001: 1. ITERATION - ... :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.0401 3.0065 3.9611

Re: [Wien] UP spin and DN spin occupation

Thank you very much sir for reply . On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo wrote: > Look in the case.scf file to see if there are two :QTLxxx lines written > per iteration in the case.scf file [1,2]. For example: > > - > :ITE001: 1. ITERATION >