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

[Ghosh SUDDHASATTWA]

Dear Prof.Blaha, 

I beg your pardon. 

 

PHONON 4.30 does accept A1 and A2. I myself created a 2x1x1 supercell with
different non-equivalent atoms. But the analyse_phonon_lapw does not
generate the case.dat file showing A1 nor A2 but only A. 

I guess we only have to change the H-F file in the editor and import it in
PHONON. 

 

Thank you and beg your pardon again

 

 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, January 28, 2011 11:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Identification of Non-Equivalent Atoms in
Hellmann-Feynman Force File

 

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
>
>
>
> _______________________________________________
> 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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