[Pw_forum] LO-TO splitting in dynmat.x

[Bipul Rakshit]

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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
 Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110428/139ca738/attachment.html>