[Wien] Total density of states versus projected density of states

[Peter Blaha]

The total DOS is per unit cell.

The partial, lm decomposed DOS is per single atom (and you have to 
multiply it by MULT to get it per unit cell). Please read the TETRA 
section of the UG.

Jian-Xin Zhu schrieb:
> Dear Prof. Blaha and wien2k users,
> 
> Recently I did an electronic structure calculation for UFe5As3 in a 
> ferromagnetic state.
> Although the chemical formula is UFe5As3 involving 9 atoms, the unit 
> cell for the calculation contains
> 2 U atoms,  10 Fe atoms, and 6 As atoms, i.e., 18 atoms in total.
> 
> My question:
> Is the obtained value of the total density of states for the sum of the 
> contributions from 9 atoms (i.e., per chemical
> formula) or 18 atoms (per unit cell)?
> 
> Is the projected density of states for each individual atom or each 
> individual type of atom?
> 
> Here each individual atom is really meaning one single atom while each 
> individual type atom is meaning the
> nonequivalent type, which can have multiple equivalent atoms. For 
> example, the atomic type 1, which is U, can
> have two atoms.
> 
> If I understand that the projected density of states is for one single 
> atom, I would understand the total density
> of states is for one chemical formula.
> 
> 
> Thanks for the help and sharing.
> 
> Jian-Xin Zhu
> 
> 
> 
> 
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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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