<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Hi All,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">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.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;
background-color: transparent; font-style: normal;">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. </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">Questions:</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">1. Is it alright to use norm-conserving PP for magnetic system?</div><div style="color: rgb(0, 0, 0); font-size: 16px;
font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">2. If not, am i right that i can only use ph.x to calculate the gamma point vibrational states?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">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?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;
background-color: transparent; font-style: normal;">Thanks,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">wee liat</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">Carnegie Mellon University</div></div></body></html>