[Wien] analyse_phonon_lapw

[Peter Blaha]

Hard to help you in this case and with this information.

I hope, you did NOT allow sgroup to change the lattice !!!!

Otherwise I would need a tar file with

case.d45
case*/*.struct
case*/*.scf

Since this will be probably VERY big, you cannot send it by email.

Either put it on some website where I can fetch it, or
just tail the forces of each scf file and put it into a new scf file.
These files should be short because they contain just the forces of the last iteration.

P.Blaha

ritabrata bhowmick schrieb:
> Wien users and Prof Blaha,
>                                                 I am working with kaolinite. Previously I had written regarding analyse_phonon_lapw of the same system. After init_phonon_lapw  with .d45 file, 204 cases are generated. The scf files of each case are converged . I get incomplete .dat and .dsy files after analyse_phonon_lapw with a message ‘ no rotation found’. The .dat file is attached with the mail.
> 
>  Can you suggest a solution for this problem?
>                                              
>                                                        Ritabrata
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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