[Pw_forum] LO-TO splitting in dynmat.x
Bipul Rakshit
bipulrr at gmail.com
Thu Apr 28 10:17:20 CEST 2011
Thanks Eyvaz and Paulatto,
Now it works.
On Thu, Apr 28, 2011 at 1:34 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Hi,
>
> You should specify q-point like
>
> q(1)=0.01, q(2)=0.0, q(3)=0.00
>
> but not the Gamma-point.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> ------------------------------
> *From:* Bipul Rakshit <bipulrr at gmail.com>
> *To:* PWSCF Forum <pw_forum at pwscf.org>
> *Sent:* Thu, April 28, 2011 11:27:11 AM
> *Subject:* [Pw_forum] LO-TO splitting in dynmat.x
>
> Dear users,
> I want to get LO-TO splitting, using dynmat.x. Following is my input file (
> dynmat.in).
>
> &input
> fildyn='ZnO.dyn1',
> asr='crystal', amass(1)=65.39, amass(2)=15.9994,
> q(1)=0.0, q(2)=0.0, q(3)=0.00,
> filout='dynmat.out',
> filxsf='dynmat.axsf',
> /
>
> After running dynmat.x < dynmat.in
> command it gives the output something like that
>
> Reading Dynamical Matrix from file ZnO.dyn1
> ...Force constants read
> ...epsilon and Z* read
> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.750479E-03
> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.660223E-02
> A direction for q was not specified:TO-LO splitting will be absent
>
> So plz tell me where to specify the direction in dynmat.in file, to get
> the LO-TO splitting.
> --
> Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
>
> _______________________________________________
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> Pw_forum at pwscf.org
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>
>
--
Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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