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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110428/746ee435/attachment.htm
