[Wien] analyse_phonon_lapw

[Peter Blaha]

No wonder !

It seems some ?? of your struct files have "modified" positions ???

I also noticed that your RMTs for a particular atom are not identical
for all cases.y

At least case_1.struct produced from the d45 file is different from
your case_1 file and since yours is inconsistent with d45, analyse_phonon failed.

I noticed, that with your RMTs and correct positions in case_1, you would get an RMT overlap.
Eventually you "fixed" that by moving around an atom ??? This is of course not allowed.
You must rerun  init_phonon  with rmts which do not overlap.



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
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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