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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Hi Adetunji,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>I did checked the PSLibrary 2.0.5 pp. But all LDA pp there are either us (ultrasoft) or paw, which <br>are not supported by photon Raman code.<br><br><o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Best,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>J. Mao<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>-------------------------<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Department of chemistry, University of pittsburgh<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>bamidele ibrahim<br><b>Sent:</b> Monday, September 10, 2012 12:40 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] question about pp for Raman calculation<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal style='background:white'><span style='color:black'>Dear James, <o:p></o:p></span></p></div><div><p class=MsoNormal><span style='color:black'>You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/'<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'> <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>---------------------------------------------------------------------------------------------------<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br>---------------------------------------------------------------------------------------------------<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'><o:p> </o:p></span></p></div><div><div><div><div class=MsoNormal align=center style='text-align:center;background:white'><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:black'><hr size=1 width="100%" align=center></span></div><p class=MsoNormal style='background:white'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:black'>From:</span></b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:black'> James Mao <<a href="mailto:xjamesmao@gmail.com">xjamesmao@gmail.com</a>><br><b>To:</b> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <br><b>Sent:</b> Monday, September 10, 2012 5:17 PM<br><b>Subject:</b> [Pw_forum] question about pp for Raman calculation</span><span style='color:black'><o:p></o:p></span></p></div><p class=MsoNormal style='background:white'><span style='color:black'><o:p> </o:p></span></p><div id=yiv1963623071><div><div><div><p class=MsoNormal style='background:white'><span style='color:black'>Hi dear all, <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'> <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>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></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'> <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>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></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'> <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>Any help will be greatly appreciated!<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'> <o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>Best,<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>J. Mao<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>-----------------------------------------------<o:p></o:p></span></p></div><div><p class=MsoNormal style='background:white'><span style='color:black'>postdoc, department of chemistry, university of pittsburgh<o:p></o:p></span></p></div></div></div></div><p class=MsoNormal style='margin-bottom:12.0pt;background:white'><span style='color:black'><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><o:p></o:p></span></p></div></div></div></div></body></html>