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<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear QE users</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I am trying to calculate the zpl of a material with defect, as I have read to do it I need to optimize the geometry in the excited state of interest and calculate
its energy, to do it normally is used the DeltaSCF method, which constrains the bands occupations.</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I understand that in QE the bands occupations can be assigned manually by specifying the options "occupations='from_input' " and "occupations='from_input'
" and "occupations='from_input' ".</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">OCCUPATIONS</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">1.0 1.0 ..... 0.0 0.0..... spin up</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">1.0 1.0 ..... 0.0 0.0..... spin down</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">It is the first time that I try to do this calculation in this program, and I would like to know:</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I would like to know: By specifying the two options mentioned above, the order of the orbitals remains unchanged during the whole optimization process?</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Is it necessary to use some specific diaginalization algorithm?</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Is it necessary to specify any other option?</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">If any user can provide me with a tutorial, I would be very grateful.</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thank you for your attention</span></div>
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<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Wilver M.</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">PhD Student in Physics</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">University Of Chile</span></div>
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