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Dear WIEN2k users, </div>
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I hope you are well,</div>
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I am running the WIEN2k_23.2 version, on a Linux x86_64 cluster and compiled with ifort,</div>
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The purpose of my calculation (please find case.struct and case.in1 attached) is to obtain the orbital projection for the valence and conduction bands at the direct band-gap Gamma k-point for 2D-Al2Ge2Te2. </div>
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I performed the initialization ( Ecut= -6.0, rkmax=7.0,lvns=8, vxc=13 and a 9 9 1 kmesh) without warnings. Then, I ran the scf calculation first without SOC (run_lapw -ec 0.00001 -cc 0.0001 -p<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">)
and then with SOC (<span style="font-size: 16px; display: inline !important; background-color: rgb(255, 255, 255);" class="ContentPasted0">run_lapw -ec 0.00001 -cc 0.0001 -p -so</span>), the convergence was achieved and no warnings were presented in the case.scf
file. The valence (77 & 78) and conduction (79 & 80) bands present a double degeneracy at this k-point. </span></div>
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For calculating the orbital projection I ran the command 'x lapw2 -p -so -qtl', resulting in the case.qtl file. For the interpretation, as I am interested in the (0 0 0) point which corresponds to the first line of the case.klist file, I extracted the first
block for the bands in question (attaching header as well):</div>
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---></div>
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LATTICE CONST.= 7.7606 7.7606 72.1324 FERMI ENERGY= -0.12049
<div> 1 < NMAT < 2291 SPIN=1 NAT= 3 SO 2</div>
<div> JATOM 1 MULT= 2 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3</div>
<div> JATOM 2 MULT= 2 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3</div>
JATOM 3 MULT= 2 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3<br>
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BAND 77
<div class="ContentPasted1"> -0.15197 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div class="ContentPasted1"> -0.15197 2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div class="ContentPasted1"> -0.15197 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</div>
<div class="ContentPasted1"> -0.15197 4 0.99999</div>
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<div class="ContentPasted1">BAND 78</div>
<div class="ContentPasted1"> -0.15197 1 0.00889 0.00000 0.00146 0.00000 0.00146 0.00279 0.00000 0.00075 0.00204 0.00015</div>
<div class="ContentPasted1"> -0.15197 2 0.54843 0.00000 0.25833 0.00000 0.25833 0.01476 0.00000 0.01260 0.00216 0.00100</div>
<div class="ContentPasted1"> -0.15197 3 0.02904 0.00000 0.01444 0.00000 0.01444 0.00005 0.00000 0.00003 0.00002 0.00002</div>
<div class="ContentPasted1"> -0.15197 4 0.41364</div>
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<div class="ContentPasted1">BAND 79</div>
<div class="ContentPasted1"> -0.08923 1 0.00454 0.00124 0.00082 0.00070 0.00012 0.00002 0.00000 0.00001 0.00000 0.00019</div>
<div class="ContentPasted1"> -0.08923 2 0.24891 0.09282 0.02634 0.02625 0.00009 0.00404 0.00403 0.00001 0.00000 0.00121</div>
<div class="ContentPasted1"> -0.08923 3 0.02288 0.00175 0.00960 0.00939 0.00021 0.00008 0.00006 0.00001 0.00001 0.00001</div>
<div class="ContentPasted1"> -0.08923 4 0.72367</div>
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<div class="ContentPasted1"> BAND 80</div>
<div class="ContentPasted1"> -0.08923 1 0.00535 0.00149 0.00094 0.00084 0.00010 0.00001 0.00000 0.00001 0.00000 0.00022</div>
<div class="ContentPasted1"> -0.08923 2 0.29867 0.11140 0.03158 0.03150 0.00008 0.00484 0.00484 0.00001 0.00000 0.00146</div>
<div class="ContentPasted1"> -0.08923 3 0.02729 0.00211 0.01144 0.01127 0.00017 0.00009 0.00008 0.00001 0.00001 0.00001</div>
-0.08923 4 0.66869</div>
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The unexpected behaviour encountered and the reason for this inquiry concerns the band 77, which presents a practically 0 orbital character. Could this be a numerical error or should this be physically interpreted? </div>
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Thank you in advance for your time and help. </div>
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