[Wien] init phonon lapw error

[Chandrika]

I took the crystal parameters from the structure file obtained after running
volume optimisation. I took the x, y, z corresponding to the minimum in the
curve. I checked sgroup and took the space group (there was no change).
however, I still get an error.
I would most appreciate any more suggestions.
Thanks!
Chandrika


----- Original Message -----
From: "Krzysztof Osuch" <osuchk at science.unisa.ac.za>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, July 29, 2005 5:40 PM
Subject: Re: [Wien] init phonon lapw error


> 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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