Hi All, I was reading that i need a nonlinear core correction PP (NLCC PP) for magnetic system calculation. ?I am trying to calculate the vibrational states of a 140+ atom macromolecule formed using elements Co, Se, P, C, H.
I had looked through the pseudopotentials library and found that NLCC are implemented mostly for Ultrasoft or PAW favor. These USPP and PAW are not suitable for phcg. ? Questions: 1. ?Is it alright to use norm-conserving PP for magnetic system? 2. ?If not, am i right that i can only use ph.x to calculate the gamma point vibrational states? 3. ?If I were to use ph.x, is there a way to extract the lowest few vibrational frequencies (10-20 modes) instead of waiting for all the 400+ modes to be done? Thanks, wee liat Carnegie Mellon University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140203/3bc270ae/attachment.html
