[Wien] DOS

[Javad Hashemifar]

> is it right to say that the interstitial DOS is given by the total DOS 
> substracted by the sum of the total atomic DOS's the latter multiplied by the
> formula unit number ?

Dear Leonardo Pisani.
The total DOS of each atom is equal to the (total atomic DOS)*(number of its
equivalent atoms) therefore to obtain the interstitial DOS, you don't have to
multiply the DOS by the formula unit. the interstitial DOS is equal to the
Total DOS - sum of the total atomic DOS of the inequivalent atoms. the simpler
way to obtain the interstitial DOS is to draw the total DOS of atom number
(n+1) where n is the number of inequivalent atoms.

Best regards,
Javad Hashemifar



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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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