Dear all, I'm running a phonon (at gamma point) calculation for a system containing 81 ions (243 modes), but allowing the displacement of only 13 ones (in order to check out this approximation for my system). According to the output file, there are 39 modes to be done. So, what the other frequencies showed means?
The ph.x input and output files are in attached. Thanks in advance. -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational chemistry (NEQC) Department of Chemistry Federal *University of Juiz de Fora* (UFJF) - Brazil http://lattes.cnpq.br/0895213089855328 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121102/39d94e23/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: MODEL1_REAC_NEW_PHG_CUTOFF_ENERGY25_GRID1X1X8.in Type: application/octet-stream Size: 288 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121102/39d94e23/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: MODEL1_REAC_NEW_PHG_CUTOFF_ENERGY25_GRID1X1X8.out Type: application/octet-stream Size: 123480 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121102/39d94e23/attachment-0003.obj
