[Pw_forum] pseudopotentials suitable for magnetic system and phcg

weeliat owl1sg at yahoo.com
Tue Feb 4 01:32:46 CET 2014

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.  

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?


wee liat
Carnegie Mellon University
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