[Wien] valence charge

[Peter Blaha]

Please look for the :QTL in the normal case.scf file. The quantities you
are looking for are listed in every normal scf calculation.

I doubt that Bi has 3.3 p electrons. Maybe atoms 2 and 3 are Oxygens ???

Fortunately some attempts to do unphysical calculations do not work...


Am 24.10.2011 01:40, schrieb Yundi Quan:
> Hi, All,
> I encountered a a problem when calculating BaBiO3. Actually, I want to reproduce results that other people have already published. Bismuth has [Xe] 4f^14 5d^10 6s^2 6p^3
> configuration. I want to know the how many 6s and 6p electrons are inside the muffin-tin sphere. I set the cutoff energy for separating core and valence charge to be -9 Ry.
> Therefore, 6s and 6p are both valence electrons. The hybrid functional calculation is carried out for both s and p states. (I know that they are not quite localized. I just
> want to compare the results with hybrid functional to other results). The QTL in the scf file is as follows:
> :PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL002: 0.0000 3.3196 0.0000 0.0000 1.1098 1.1006 1.1091 0.0000 0.0000 0.0000 0.0000 0.0000
> :PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL003: 0.0000 3.3871 0.0000 0.0000 1.1242 1.1364 1.1261 0.0000 0.0000 0.0000 0.0000 0.0000
> Why are there no s electrons inside the Muffin-Tin sphere? I did include 6s electrons as valence electrons. Is there a way of finding out how many 6s electrons are inside
> the muffin-tin sphere? Thanks a lot.
>
>
>
> Yundi
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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