[Wien] init phonon lapw error

[Krzysztof Osuch]

Have you used the correct space group of the optimised geometry while
creating the .d45 file with phonon? If not, runs sgroup for the
optimised geometry and use in phonon the space group determined by
sgroup.

Regards

K. Osuch


On Fri, 2005-07-29 at 14:54 +0530, Chandrika wrote:
> Dear Dr Blaha,
> I am sorry to have to trouble you with my problem. I have not received
> any suggestions to two mails that I sent to this mailing list. Perhaps
> you would know the answer. The problem is as follows :
>          I am trying to run init_phonon_lapw with a supercell (2x2x2)
>         of cubic SiC constructed with Phonon. I transferred the .d45
>         file to Wien2k and ran init_phonon-lapw and got the error
>         message :
>         Mult not equal Please check outputnn
>         ityp not equal Please check outputnn
>          
>         In Phonon I used 'Number of non-equivalent displacive
>         particles" = 2 and 'Number of non-equivalent elastic
>         particles" = 0, Cell dimensions were the minimum obtained from
>         Wien2k volume optimisation, displacement for HF forces + 0.025
>         Ang. 
>         Can anybody please suggest how I could correct this.
>         Thank you in advance,
>         Chandrika
>         
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