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://www.democritos.it/pipermail/pw_forum/attachments/20110428/139ca738/attachment.htm
