[Wien] compilation problems in the new pes module

[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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