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<p>sounds interesting, thank you!</p>
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<div class="pre" style="margin: 0; padding: 0; font-family: monospace"><span style="color: #34495e;">S. Javad Hashemifar, PhD</span></div>
<div class="pre" style="margin: 0; padding: 0; font-family: monospace"><span style="color: #7e8c8d;">Professor, Department of Physics</span><br /><span style="color: #95a5a6;">Isfahan University of Technology, Iran</span><br /><span style="color: #ced4d9;">Personal web page: <a style="color: #ced4d9;" href="https://hashemifar.iut.ac.ir/" rel="noopener noreferrer">https://hashemifar.iut.ac.ir</a></span><br /><br /></div>
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<p id="reply-intro">On 2023-06-14 19:56, Peter Blaha wrote:</p>
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<p>It depends, but when you are lucky and have a reasonable gap: yes.</p>
<p>modify case.in2 and reduce NE by one.</p>
<p>copy case.in1 to case.in1sc, and the same with case.in2</p>
<p>edit case.in2sc and increase NE by 2 (by one of the original) and put Emin to the previous (scf) EFermi.</p>
<p>run_lapw ...</p>
<p>In this way you get two densities, one of NE-1 electrons and one with 1 electron.</p>
<p>However, EF may change and you may have to adapt Emin during this scf cycle.</p>
<p>One would need to change the code and read a NBAND_min, ....</p>
<p>PS: I tried this once but failed, because I wanted to occupy the "LUMO" state, which was of p-y character. My hope was, that this would lead to forces and move the atom somewhere else. However, during occupation of this py state it got shifted up in energy and another orbital became the "LUMO", so my relaxation was not due to this additional py electron, but something else ....</p>
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<div class="v1moz-cite-prefix">Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar:</div>
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<p>Dear Wien2k developers and users</p>
<p>Is Wien2k able to perform constrained DFT calculations for excited states study?</p>
<p>More specifically, I want to empty the Nth state and occupy the (N+1)th level.</p>
<p>Bests</p>
<p>S. Javad Hashemifar</p>
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<div class="v1pre" style="margin: 0; padding: 0; font-family: monospace;"><span style="color: #34495e;">S. Javad Hashemifar, PhD</span></div>
<div class="v1pre" style="margin: 0; padding: 0; font-family: monospace;"><span style="color: #7e8c8d;">Professor, Department of Physics</span><br /><span style="color: #95a5a6;">Isfahan University of Technology, Iran</span><br /><span style="color: #ced4d9;">Personal web page: <a class="v1moz-txt-link-freetext" style="color: #ced4d9;" href="https://hashemifar.iut.ac.ir/" target="_blank" rel="noopener noreferrer">https://hashemifar.iut.ac.ir</a></span><br /><br /></div>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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