In data 28 aprile 2011 alle ore 09:27:11, Bipul Rakshit <bipulrr at gmail.com> ha scritto: > &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', > / > > [...] > So plz tell me where to specify the direction in dynmat.in file, to get > the > LO-TO splitting.
Dear Bipul, Please note that the q-point (phonon wavevector) at which dynmat is working is determined by the fildyn file, not by the q specified in input, which you set to (0,0,0). Just set q(1),q(2) and q(3) to any non-zero value to have the splitting along the direction of q. -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05