<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Dear Professor Luiz,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
I apologize for my delayed response; I had exams to appear for.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Thank you for informing me about the "lsigma" keyword. While it doesn't solve my problem of segregating spin-up bands from spin-down ones, it gives me the expectation values of the total angular momentum along the x, y, and z axes, right?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
I tried extracting the data for GaAs, and I noticed from the results that often, the expectation values are values other than 0.5, 0, and -0.5; does this mean that, at these points, the band has a mix of both spin-up and spin-down electrons?
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Another question I had is: when you say that I can color the bands according to the spin values like a fatband plot, do you mean that each band would individually be coloured from "colour a" to "colour b" based on the spin values at the different k points along
the chosen "k-path?"</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Thank you very much for helping me with this!<br>
</div>
<div class="elementToProof">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<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>
</div>
<div style="color: black; font-size: 12pt;">
<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>
</span></div>
<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>
</span></div>
</div>
<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>
</div>
</div>
</div>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Luiz Gustavo Davanse da Silveira <lgsilveira@fisica.ufpr.br><br>
<b>Sent:</b> Thursday, February 16, 2023 14:03<br>
<b>To:</b> Manocha, Pratyush <pmanocha@gatech.edu><br>
<b>Cc:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Dear Pratyush Manocha,<br>
<br>
I believe the spin_component variable doesn't work with noncollinear<br>
calculations. You can however use the lsigma variable in bands.x input to<br>
get the spin components at each k-point for every band. Then, for<br>
instance, you can use this information to color the band plot according to<br>
spin values (like a fatbands plot).<br>
<br>
Best Regards,<br>
<br>
Luiz Gustavo Silveira<br>
Assistant professor, Department of Physics - Federal University of Paraná<br>
Curitiba - Brazil<br>
<br>
Em Seg, Dezembro 19, 2022 7:22 pm, Manocha, Pratyush escreveu:<br>
> Dear All,<br>
><br>
><br>
> I am using QE-7.1 and want to plot the spin-orbit coupled bands for<br>
> Silicon and later on, GaN. I ran a few simulations for Silicon (with a<br>
> fully relativistic pseudopotential obtained from PSLibrary 1.0.0) by<br>
> turning on the "lspinorb" and "noncolin" keywords and specifying a<br>
> non-zero "starting_magnetization" in the "&system" namecard. The<br>
> simulation runs smoothly, however, when I try to extract the bands for<br>
> just spin-down electrons using "spin_component=2" in the input file given<br>
> to the bands.x code, it returns the following error: Error in routine<br>
> punch_bands (1): incorrect spin_component???.<br>
><br>
> I went through the archive and also tried simulating with various<br>
> different keyword combinations using "nspin" and "lspinorb", and I found<br>
> that "lspinorb" requires non-colinear spin vectors whereas "nspin=2"<br>
> requires colinear spins, therefore, they would not work simultaneously.<br>
> As a result, I can not use the "spin_component" keyword in the bands.x<br>
> input file to extract the spin separated bands. So my question is: if I<br>
> am using "lspinorb=.true." and "noncolin=.true.", is there a way to<br>
> extract the spin-up and spin-down conduction and valence bands<br>
> separately?<br>
><br>
> Any help would be appreciated.<br>
><br>
><br>
> Regards,<br>
> Pratyush Manocha<br>
> Graduate Student | M.S. Electrical & Computer Engineering<br>
> School of Electrical and Computer Engineering<br>
> Georgia Institute of Technology<br>
> [cid:f2b1f8a4-9ef8-4579-9715-844bf6b1658b]<br>
><br>
><br>
<br>
<br>
</div>
</span></font></div>
</body>
</html>