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 t
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 0.007
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
> -
> ..
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