[Wien] Identification of Non-Equivalent Atoms in Hellmann-Feynman Force File

[Peter Blaha]

The new version of PHONON supports names like Co1,... ; while previous versions
(and the wien2phonon-interface) supported only a single letter (A, B, C,...)

In the meantime just "rename" your atoms in PHONON to A,B,C again. The next release of
WIEN2k will support the new feature of PHONON.


Am 28.01.2011 03:42, schrieb Ghosh SUDDHASATTWA:
> Dear Prof. Blaha and Wien2k users,
>
> If the supercell in PHONON is generated with for example, Co and Nb with Co1, Co2 and Nb1 and Nb2 and is imported in Wien2k for the phonon calculations, the final H-F file
> actually does not show Co and Nb atoms but C and N. It may be changed in the editor to Co and Nb any way, but if it is kept as such, it gives the error
>
> Inconsistent names of atoms in H-F file
>
> The H-F file should show Co1, Co2 and Nb1 and Nb2.
>
> Can you please tell me what changes in the script we have to make for the generation of HF file in Wien2k?
>
> Thank you
>
> Suddhasattwa
>
>
>
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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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