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<p class="MsoNormal">Dear all!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have recently started using Harmann¡¯s SG15 optimized norm-conserving PPs (<a href="http://www.quantum-simulation.org/potentials/sg15_oncv/">http://www.quantum-simulation.org/potentials/sg15_oncv/</a>).
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">They give very nice ¡°out of the box¡± band structures and lattice constants whilst using small cutoffs. I have to use a NC PP because of further processing using YAMBO which currently only supports NC.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The only drawback is the empty<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><PP_PSWFC><o:p></o:p></p>
<p class="MsoNormal"></PP_PSWFC><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">section in the PP files leading to projwfc.x echoing ¡°Cannot project on zero atomic wavefunctions!¡± (self-explanatory). Projected wavefunctions give, however, nice plots for the VBM and CBM in terms of the involved orbitals.
<o:p></o:p></p>
<p class="MsoNormal">I wonder if it is possible (and if someone has experience with..) re-building the PP including this section. The program for building the PP is available from
<a href="http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz">http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz</a> but I am not sure what to look for in the manual. An annotated example is delivered with the program (and attached); maybe someone can give
it a quick look?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Your help and advice is, as always, very much appreciated!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Yours,<o:p></o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Christoph Wolf<o:p></o:p></p>
<p class="MsoNormal">POSTECH University, Pohang, South Korea<o:p></o:p></p>
<p class="MsoNormal">Department of Materials Science and Engineering<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<div style="display:none;">30POSTECH</div>
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