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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Dear All,
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">I am using QE-7.1 and want to plot the spin-orbit coupled bands
for Silicon and later on, GaN. I ran a few simulations for Silicon (with a fully relativistic pseudopotential obtained from PSLibrary 1.0.0) by turning on the "lspinorb" and "noncolin" keywords and specifying a non-zero "starting_magnetization" in the "&system"
namecard. The simulation runs smoothly, however, when I try to extract the bands for just spin-down electrons using "spin_component=2" in the input file given to the bands.x code, it returns the following error:
<code></code><code><code></code></code><code><code><code>Error in routine punch_bands (1): incorrect spin_component</code></code></code>.
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0"><br>
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">I went through the archive and also tried simulating with various
different keyword combinations using "nspin" and "lspinorb", and I found that "lspinorb" requires non-colinear spin vectors whereas "nspin=2" requires colinear spins, therefore, they would not work simultaneously. As a result, I can not use the "spin_component"
keyword in the bands.x input file to extract the spin separated bands. So my question is: if I am using "lspinorb=.true." and "noncolin=.true.", is there a way to extract the spin-up and spin-down conduction and valence bands separately?
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0"><br>
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">Any help would be appreciated.<br>
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<div style="color: black; font-size: 12pt;"><b><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">R</span><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">egards,</span></b>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><b>Pratyush Manocha</b></span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif">Graduate Student | M.S. Electrical & Computer Engineering</span><span style="font-family:Arial,Helvetica,sans-serif"><br>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><span style="font-family: Arial, Helvetica, sans-serif; font-weight: normal; background-color: white;">School of Electrical and Computer Engineering</span><br>
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<div style="color: black; font-size: 12pt;"><b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Georgia</span></b><span style="font-family:Arial,Helvetica,sans-serif"> Institute of
</span><b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Tech</span></b><span style="font-family:Arial,Helvetica,sans-serif">nology</span></div>
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