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

[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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