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<p>-orb means that lapw1 (when SO is not activated) or lapwso (when SO is activated) has to read the U-potential in case.vorbup/dn and add it to the Hamiltonian.</p>
<p><span style="font-size: 12pt;">-so (after run_lapw) means that lapwso has to be called in the workflow. </span><span style="font-size: 12pt;">There is no option -so </span><span style="font-size: 12pt;">for lapw1. This is run_lapw which calls lapw0, lapw1,
lapw2, lapwso, etc.</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruchter@u-psud.fr><br>
<b>Sent:</b> Thursday, April 23, 2020 7:31 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] case.in1c missing for a centrosymmetric case doing U+SO</font>
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<div>Thanks for your very kind help: the whole process runs with no error error now.<br>
(I am still puzzled what the -orb and -so options in lapw1 are for: in my mind, this should have called the lapwso -orb extra process that you pointed).<br>
<br>
I summarize correct steps for future readers:<br>
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initialize spin-polarized case<br>
init_orb_lapw -orb (remove extra equivalent atoms in files)<br>
init_so_lapw (polarized: yes / use new struct. either yes and no)<br>
copy case.indm to case.indmc<br>
runsp_lapw -org -so (-p)<br>
create case.klist_band<br>
lapw1 -up -band (-p)<br>
lapw1 -dn -band (-p)<br>
lapso -up -orb (-p)<br>
insert Ef in case.inso<br>
spaghetti -up -so<br>
<br>
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