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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi dear all, <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum <br>for a crystal, and have a question: for pp used in a photon calculation, does the result still make <br>sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but <br>same xc approx such as LDA), or different psp class (mt, hbs, vbc...). <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, <br>and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot <br>find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, <br>O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while <br>to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but <br>cannot find any available LDA pp for F which is not ultrasoft and paw. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Any help will be greatly appreciated!<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best,<o:p></o:p></p><p class=MsoNormal>J. Mao<o:p></o:p></p><p class=MsoNormal>-----------------------------------------------<o:p></o:p></p><p class=MsoNormal>postdoc, department of chemistry, university of pittsburgh<o:p></o:p></p></div></body></html>