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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi all, I am new to qe and struggling for finding the suitable pp for phonon calculations. Any help will be greatly appreciated.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Basically I want to calculate both IR and Raman spectra for a crystal (no metal atom). However, it seems this type of calculations is not supported for most pp from qe's website. So I am trying to convert some pp from abinit. I used the "fhi2upf.x" from qe, For example, "fhi2upf.x 06-C.LDA.fhi". However, during the converting I was asked to input the lable and occupancy for the wavefunctions which are not listed in fhi file. Can anyone give me some hint how to identify these information from a fhi pp? For example for 06-C.LDA.fhi pp, the l max is 3. Inside there are 4 wavefunctions which I think supposed to be l=0,1,2,and 3. But for l=3, it will be a "f" orbital. 4f orbital for C atom? I don't think my guess is correct. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>And after I generate the pp, what kind of simple calculation is the best way to test the pp to make sure it is correct? <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Again, thanks for any help.<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>James<o:p></o:p></p></div></body></html>