[Wien] Suggestions on PHONON Calculations 3

[Peter Blaha]

I'm on vacations now, but from what I remember one would never run
"fit the frequencies". This is for some empirical determination of force 
constants .....

Am 02.02.2011 15:03, schrieb Ghosh SUDDHASATTWA:
> Dear Prof. Blaha,
>
> I guess my querie may be inappropriate in the Wien2k mailing list.
> Still, first I would request Prof. Blaha to kindly give me permission
> and help me in sorting the issue in PHONON which actually is not a
> Wien2k problem.
>
> After I imported the case.dsy file ( forces convergence obtained with
> 0.01 mRy) in phonon software and incorporated the lattice parameters of
> the supercell and the number of atoms, I applied the translational and
> rotational invariances, I get the Do Report in PHONON.
>
> Then I am asked to restore symmetry and fit the frequencies and I get
> the following in PHONON
>
> First mark “yes” at restore symmetry.
>
> I am not sure at this point and I also do not get the force constants
> although there are no errors in the Do Report.
>
> The supercell is Pmma_51 with 12 atoms with 3 different inequivalent atoms.
>
> Can I send you the case.dsy file for your perusal.
>
> Thanks and regards
>
> SuddhasattwaGhosh
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671