<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 13/ott/2010, alle ore 16.52, Paolo Giannozzi ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>shudong wang wrote:<br><br><blockquote type="cite">I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I <br></blockquote><blockquote type="cite">have some questions:<br></blockquote><blockquote type="cite">1.What the wavefunction1-4 should I write? <br></blockquote><br>you should ask this to whoever generated that pseudopotential.<br>The FHI format does not contain all the info needed to be used<br>with other codes.<br><br>You should in any case know how many valence electrons there<br>are. Occupancies are used only for starting the calculation<br>and are not critical. The correct angular momentum is important.<br>I think it is s,p,d,f, in this order, but no warranty.<br></div></blockquote><div><br></div><div>I think Paolo is right: for every element, in the corresponding PP there is one projector per angular momentum l, for l=0,1,2,3, and they should be stored in that ordered.</div><div><br></div><div>To check that everything is OK, one could first convert from FHI to UPF (as you already did), then extract the wavefunctions using read_upf_to file.x .</div><div>The wavefunctions on output can be compared to those obtained from an all-electron calculation for the same element, to see if they match for r > r_core.</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div><br></div><div>GS</div><div><br></div><div><br></div><div><br></div><div><br></div><blockquote type="cite"><div><font class="Apple-style-span" color="#000000"><br></font>-- <br>Paolo Giannozzi, Democritos and University of Udine, Italy<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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