[Wien] bug for Cs LO ?

OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, Peter Blaha wrote: > One has to make a decision whether a certain state should be treated by > an extra LO or as "normal" valence and the criterium is its energy in an > atom. > Cs-p states are just on the border. > > You are absolutely correct

[Wien] bug for Cs LO ?

zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Stefaan Cottenier [Stefaan.Cottenier at UGent.be] Gesendet: Montag, 13. Februar 2012 08:59 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] bug for Cs LO ? OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, P

[Wien] bug for Cs LO ?

One has to make a decision whether a certain state should be treated by an extra LO or as "normal" valence and the criterium is its energy in an atom. Cs-p states are just on the border. You are absolutely correct: for Cs metal one should add a LO. However, for ionic Cs compounds the 5p semico

[Wien] bug for Cs LO ?

> The -in1ef switch does not "add" any LOs by itself. Actually, it is the > default behavior anyway, although using this switch will rewrite > case.in1, the results are identical to the defaults (since "0.3" will be > replaced by EF-0.2 automatically). > > In the Cs case, you can use -in1new 1 and

[Wien] bug for Cs LO ?

The -in1ef switch does not "add" any LOs by itself. Actually, it is the default behavior anyway, although using this switch will rewrite case.in1, the results are identical to the defaults (since "0.3" will be replaced by EF-0.2 automatically). In the Cs case, you can use-in1new 1and

[Wien] bug for Cs LO ?

When running a straightforward calculation for bcc-Cs (case.struct pasted underneath) with the -in1ef switch, the following case.in1 is generated: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT -.0792 5 0 (GLOBAL E-PARAMETER