[Wien] How to print QTLs for f subshell

[Peter Blaha]

When you change ISPLIT by hand in case.struct, be sure to keep the numbers in the correct column !

Alternative:   Use the   qtl program to generate case.qtl for the f-orbitals.

Am 28.07.2012 02:50, schrieb Jonathan Solomon:
> To WIEN2k users and developers:
>
> I would like to print QTLs for all seven orbitals contained in the f subshell. I set ISPLIT=15 in the case.struct file but when I run init_lapw it reverts to ISPLIT=8 and thus
> only prints up to the d orbitals. It does not work if I manually change it back to 15 before running the calculation.
>
> Thank you,
>
> Jonathan Solomon
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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