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

[Jian-Xin Zhu]

Dear Prof. Blaha,

I did read the TETRA section of the UG.  I still need to understand  
better.

Here  I send you the input parameter file for density of states for  
UFe5As3.   The structure file is also attached.
The calculation is done with the spin-polarized and spin-orbit  
coupling. Since the data files for density of states are too big, I  
don't attach them here.

If I look at the DOS at the Fermi energy, e.g., at -0.00476eV,
the second column in the file of UFe5As3-FM.dos1evup,
the total DOS value is 6.41498709,
and the following columns for the total DOS of U, Fe1  Fe2  Fe3 Fe4  
Fe5  As1 As2 As3, are respectively
1.28828049    0.60202104    0.69573355    0.86723715    0.88412511  
0.91823441  0.14181454    0.11641405    0.10355555

(The last three values are located from UFe5As3-FM.dos2evup according  
the setting in UFe5As3-FM.int.)

If add them up, the sum is 5.61741584.
But I know each of these atoms has MULT=2.
So if I time the sum by 2, I will get 5.61741584x2 = 11.23483168 which  
is way too bigger than 6.41498709.

This disagreement makes me wonder:

Are you implying that the total DOS for a specified atom (e.g., U etc)  
is also for the whole unit cell, which has included the multiplicity  
MULT,
while  lm decomposed DOS, e.g., 5f, 6d,7s, is per single atom?

In the TETRA section of UG, it say
jatom=0 means total DOS

then
jcol=1 also means total, which is for a specific type atom when jatom  
is not equal to 0.

So I can ask the question in another way ---

When jatom is set to nonzero, does the "total" for the setting jcol=1  
mean the total DOS of this type of atom (including already MULT) in  
the unit cell?


I very much appreciate for your answer and look forward to hearing  
from you.


Best regards,

Jianxin


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On Jun 16, 2009, at 3:17 PM, Peter Blaha wrote:

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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
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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