<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear James, <br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/'</span></div><div> </div><div>---------------------------------------------------------------------------------------------------<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br>---------------------------------------------------------------------------------------------------<br></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size:
12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> James Mao <xjamesmao@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> Pw_forum@pwscf.org <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, September 10, 2012 5:17 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] question about pp for Raman calculation<br> </font> </div> <br><div id="yiv1963623071"><style><!--
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--></style><div><div class="yiv1963623071WordSection1"><div class="yiv1963623071MsoNormal">Hi dear all, </div><div class="yiv1963623071MsoNormal"> </div><div class="yiv1963623071MsoNormal">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...). </div><div class="yiv1963623071MsoNormal"> </div><div class="yiv1963623071MsoNormal">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. </div><div class="yiv1963623071MsoNormal"> </div><div class="yiv1963623071MsoNormal">Any help will be greatly appreciated!</div><div class="yiv1963623071MsoNormal"> </div><div class="yiv1963623071MsoNormal">Best,</div><div class="yiv1963623071MsoNormal">J. Mao</div><div class="yiv1963623071MsoNormal">-----------------------------------------------</div><div class="yiv1963623071MsoNormal">postdoc, department of chemistry, university of pittsburgh</div></div></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org"
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