8/3=2.4 ?????

In general, just to remove one atom in such a small supercell will give not 
realy good results
As it would lead to artificial symmetry, therfore, use better larger supercells 
and  remove several atoms
from different sites and finally average over various different configurations
Maybe ATAT helps.


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
Gesendet: Sonntag, 25. Dezember 2016 19:09
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Regarding change of stoichiometry formula

No, this is not correct; if you want to make NbSe2.4 then you make a supercell 
that has 3 formula units, that would be Nb3Se9, then you remove one Se to have 

>From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4

But if you change the number of electrons then you are not removing atoms

If you want to make an "intermediate" element, for example, something between 
Mg and Al in MgB2 then you can add electrons to Mg in the struct file and in 
the *.in2 file, then you would have (Mg,Al)B2, this is the "virtual crystal 

This virtual crystal approximation has been used to explain the experimental 
results for the Al and C doping of MgB2; (Mg,Al)B2 and Mg(B,C)2

De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda 
Enviado: domingo, 25 de diciembre de 2016 07:35:44 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Regarding change of stoichiometry formula

Dear Wien2k users,
                             I want to change NbSe3 to NbSe2.6 in Wien2k by 
creating supercell of NbSe3. I have read about how to add or remove electrons 
in .in2 file. How will I decide that this number of electrons should be removed 
so that I could get NbSe2.6.  Thanking you in advance

Mandeep Kumar Hooda
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