[Wien] compilation problems in the new pes module

[Peter Blaha]

PES is for valence PES.
Ti 3s and 3p are "core" states (from the chemists point of view).

You should specify the PDOS as I said before: Use

configure_int

total
1 s,d
2 s,p

Regards

Am 10.07.2018 um 22:48 schrieb Pavel Ondračka:
> ---------- Původní e-mail ----------
> Od: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Komu: wien at zeus.theochem.tuwien.ac.at
> Datum: 10. 7. 2018 22:01:12
> Předmět: Re: [Wien] compilation problems in the new pes module
> 
> 
>     I guess your case.int (and thus the dos files) is wrong.
> 
> 
> This is definitely possible ;-)
> 
>     The output says:
> 
>     Valence orbitals according to periodic table data:
>     Ti4s3d
>     O 2s2p
> 
> 
> What about the Ti 3s, and Ti 3d? I can see them in my DOS (around -55 
> and -32eV as expected), are they too deep?
> 
> 
>     so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS)
> 
> 
> Thanks for the clarification, but I think I still quite don't get this. 
> According to you comment I need only the total DOS, Ti4s dos, Ti3d dos, 
> O2s dos and O2p dos?
> 
> The userguide says "You need to generate the partial DOS for ALL atoms 
> and ALL “chemical angular momenta” (eg. C-s and C-p; or Ti-s and Ti-d) 
> using the tetra program. This is also not very clear since contrary to 
> your comment it does not speak about the total DOS at all. And its also 
> not very clear to me if the "generate the partial DOS for ALL atoms" 
> belongs to the rest of the sentence, i.e. if I need also the O-total dos 
> and Ti-total dos in addition to the O-s, O-p, Ti-s, Ti-d?
> 
> 
> Would you be so kind to share some example case as I believe it might 
> save some further explanation?
> 
> BTW can the [Bagheri and Blaha 2018] manuscript be already accessed 
> somewhere?
> 
> 
> Best regards
> 
> Pavel Ondračka
> 
> 
> 
> 
>     You always have to define the "chemical valence orbitals", but not all
>     possible PDOS.
> 
> 
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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