[Wien] Suggestions on PHONON Calculations 3

[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 

Suddhasattwa Ghosh 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110202/d51de236/attachment.htm>