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Dear QE Users,
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<div class="">I have a question regarding the integrated orbital-projected DOS:</div>
<div class="">I have used projwfc.x to calculate SnSe mp-2168. If I integrate the DOS I get from the k.pdos_tot file:</div>
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<div class=""><i class=""># E (eV) dos(E) pdos(E)</i></div>
<div class=""><i class=""> -39.023 0.648E-02 0.648E-02</i></div>
<div class=""><i class=""> -39.013 0.868E-02 0.868E-02</i></div>
<div class=""><i class=""> -39.003 0.116E-01 0.116E-01</i></div>
<div class=""><i class=""> -38.993 0.154E-01 0.154E-01</i></div>
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<div class=""><i class="">…</i></div>
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<div class=""><span style="font-style: normal;" class="">I get a value that is close enough to the number I expect, i.e. 59.997/60 . If I use the pdos however, I lose quite a margin: 59.86/60 , which is quite significant. </span></div>
<div class="">I am no expert (while I should be by now) in the theory behind these calculations, but am I suspecting correctly that the missing electrons are getting lost, as they would be projected to orbitals I do not include (lets say some f-orbitals that
very slightly hybridize, but are not included in the orbitals I project unto)? Or is this „just“ a numeric issue during projection?</div>
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<div class="">According to the archives, the spilling factor should give an indication of the difference, which is: 0.0021 for me, but I don’t understand how that number represents what I see in the integrated DOS. It seems to be also fairly small for my calculation.</div>
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<div class="">Are there any „tricks“ to decrease this discrepancy?</div>
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<div class="">Thank you and all the best, </div>
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<div class="">Carl-Friedrich Schön, PhD Student, RWTH Aachen University</div>
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