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/20110428/86162d4b/attachment.htm