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I have calculated the bandstructure of RbSnI3 (Pnma space group)
with PBE successfully from wien2k 19.1. I have followed steps below
to calculate the bandstructure with PBE+SOC (in a seperate
directory):
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<div>1) Initialization has been done in batch mode (with
init_lapw)</div>
<div>2) run_lapw -p <br>
</div>
<div>3) save_lapw case_nrel</div>
<div>4) init_so_lapw (Non polarised, RLO is not added)</div>
<div>5) run_lapw -p -so<br>
</div>
<div>6) generated the file case.klist_band (from xcrysden and
the direction is ΓXSYΓZURTZ).</div>
<div>7) x lapw1 -band -p</div>
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<p>Obviously, after lapw1 a step with lapwso is necessary:</p>
<p>x lapwso -p<br>
</p>
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<div>8) x lapw2 -band -qtl -p -so</div>
<div>9) Fermi energy is set in case.insp (from case.scf2)</div>
<div>10) x spaghetti -p -so</div>
<div>The steps from 2 to 10 are done from terminal and all
steps are run without error but the bandstructure looks
weird. I am unable to find whats going wrong.</div>
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-- <br>
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<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
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<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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