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<div>Thanks for your help,I've checked SRC_lapw0/vxclm2.f , but it didn't work.Actually I want to compare my datas with these datas from the article (A.LEmbarki,F.Rogemond,and H,Chermette,phys.rev.52,3704):</div>
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<div><u>HOMO energies for atoms calculated with exchange-only potential.(All values are in atomic units.):</u></div>
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<div>O(3p) Lembarki ex-pot: 0.552</div>
<div> LDA: 0.206</div>
<div> GGA:0.217</div>
<div> OPM:0.508</div>
<div>I Don"t want the fourier parameters,I need an exact value for exchange potentail like the the above values.Can WIEN give it to me?</div>
<div>Thanx for ur attention</div>
<div>shideh</div>
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<div><span class="gmail_quote">On 7/11/07, <b class="gmail_sendername"><a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:georg@chem.au.dk" target="_blank">georg@chem.au.dk</a></b> <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:georg@chem.au.dk" target="_blank">
georg@chem.au.dk</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">I don't think you can do this without editing the source code. Look in<br>SRC_lapw0/vxclm2.f<br><br>You'll find lines like:
<br> vxu=2.d0*(vxupls+vcupls)<br> vxd=2.d0*(vxdnls+vcdnls)<br><br>So you need to identify what xc functional you are using and remove the adding<br>of the correlation potential<br><br>Best wishes<br> Georg<br><br>
Quoting shideh Amiryeganeh <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:shidehss2001@gmail.com" target="_blank">shidehss2001@gmail.com</a>>:<br><br>> Dear Wien2k Users<br>><br>> I am running Wien version 05 and I am working on ZnO band
<br>> structure.Thequantity that I am looking for is the EXCHANGE-ONLY<br>> POTENTIAL in atomic<br>> units.I have browsed the user guide (chapter 7) and I have tried case.r2v ,<br>> case.vtotal and case.vcoul,but I just found some fourier
<br>> parameters.ActuallyI am working on the effects of exchange eneregy and<br>> different approximations<br>> like Engel-Vosko and Lembarki GC approximations on ZnO energy gap and I need<br>> to have a the quantity of exchange energy via Wien2k to compare these values
<br>> before and after applying the approximations.<br>><br>><br>> would you please help me with this<br>><br>> thanx in advace<br>> shideh A.Yeganeh<br>><br><br><br>--<br>Georg Madsen<br>Department of Chemistry
<br>Aarhus University<br>DK-8000 Århus C<br>Denmark<br>tlf (+45) 89423885<br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.chem.au.dk/~webuorg/gm" target="_blank">http://www.chem.au.dk/~webuorg/gm
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