<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<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,</span></div>
<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>
</span></div>
<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);">Any help with this would be greatly appreciated. Thanks in advance!<br>
</span></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> users <users-bounces@lists.quantum-espresso.org> on behalf of Manocha, Pratyush <pmanocha@gatech.edu><br>
<b>Sent:</b> Monday, December 19, 2022 17:22<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_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,
<br>
</span></div>
<div class="x_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>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">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>.
<br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"><br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">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?
<br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"><br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">Any help would be appreciated.<br>
</span></div>
<div class="x_elementToProof">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div id="x_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 style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<img width="219" height="120" style="max-width:initial; width:219.5px; height:120.75px" data-outlook-trace="F:2|T:2" src="cid:f2b1f8a4-9ef8-4579-9715-844bf6b1658b"><br>
</div>
</div>
</div>
</div>
</div>
</body>
</html>