[Wien] analyse_phonon_lapw

[Peter Blaha]

Do you have any idea about phonon calculations and what is done in these cases ?

case_0 is produced from the d45 file (without any change in positions.

case_1 has the first displacement from d45 file included. This is a displacement of
the 1st atom in x direction. Thus the positions in case_1 should come from the positions
of d45 + the first displacement (also given in d45.

The first 6 case are due to displacements in +/- x,y and z direction of the first atom,
the next six are for the second atom,....   (this holds for your case without symmetry.
PHONON is clever and will make displacements only if necessary).

Just verify, if the positions in case_1 are the sum of position+displacement of the d45 file.

There is no problem otherwise.

bhowmick ritabrata schrieb:
> Prof Blaha and Wien Users,
> I redid init_phonon_lapw from .d45 file of kaolinite. The 1st position of case.structs are altered from .d45 file.But the remaining positions are same.I observed these changes upto case_6. But the subsequent cases are not altered.The same problem occurs for another mineral pyrophyllite.I am using WIEN 09 version.
>                       
>                   Please suggest any solution.
> 
>                                                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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