<div>Dear Paolo:</div>
<div> Thanks for your kindly reply. I got it.</div>
<div> Thanks again.</div>
<div> Best regards!</div>
<div> </div>
<div>shangy<br><br>Graduate unversity of Chinese academy of sciences </div>
<div> </div>
<div class="gmail_quote">2009/4/14 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">On Tuesday 14 April 2009 05:19, shangy wrote:<br><br>> When I run the fhi2upf.x, it asked the "Wavefunction label and occupancy"<br></div>> [...] I tried it like this<br>
<div class="im">> ---------------------<br>> Wavefunction # 1: label, occupancy > 4s 2<br>> Wavefunction # 2: label, occupancy > 4p 2<br>> Wavefunction # 3: label, occupancy > 4d 0<br>> Wavefunction # 4: label, occupancy > 4f 0<br>
> ---------------------<br>> but I don't know if it is right?<br><br></div>the FHI format doesn't contain - to the best of my very limited<br>knowledge - any information on the electronic configuration<br>used to generate the pseudopotential. Atomic orbitals are<br>
actually used only to produce the starting wavefunctions<br>and charge density for self-consistency. You should specify<br>the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..)<br>and a reasonable value for their occupancy. You have Ge with<br>
4 valence electrons, so your choice seems to be correct.<br><br>Paolo<br><font color="#888888">--<br>Paolo Giannozzi, Democritos and Udine University<br>_______________________________________________<br>Pw_forum mailing list<br>
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