<div>                Dear Karel<br><br>Lapw1 does not run with -so. I already have included -so in lapw2. I noticed I have not put -so in spaghetti in the email. But my actual run includes it. <br>Unfortunately it does not give me the plot.<br><br>Thank you for your time on behalf of me.<br><br>prasad <br><br><br>            </div>            <div class="yahoo_quoted" style="margin:10px 0px 0px 0.8ex;border-left:1px solid #ccc;padding-left:1ex;">                        <div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">                                <div>                    On Friday, November 8, 2019, 11:37:59 a.m. CST, Karel Vyborny <vybornyk@fzu.cz> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div dir="ltr">Try using -so with lapw1, lapw2 (and if needed also with lapwso)<br clear="none"><br clear="none">KV<br clear="none"><br clear="none"><br clear="none">--- x ---<br clear="none">dr. Karel Vyborny<br clear="none">Fyzikalni ustav AV CR, v.v.i.<br clear="none">Cukrovarnicka 10<br clear="none">Praha 6, CZ-16253<br clear="none">tel: +420220318459<br clear="none"><br clear="none"><div class="yqt5123067473" id="yqtfd93467"><br clear="none">On Fri, 8 Nov 2019, prasad jayasena wrote:<br clear="none"><br clear="none">> Dear wien2k community<br clear="none">><br clear="none">><br clear="none">> I am using WIEN2k Version 18.2 and am trying to do a bandstructure <br clear="none">> calculation of a fcc structure with spin-polarized, FM and SOC added. I <br clear="none">> first finished SCF and saved the calculation. Then finished the scf with <br clear="none">> SOC added and saved it.<br clear="none">><br clear="none">> After I tried doing bandstructure. Here is my procedure;<br clear="none">> 1. created klist_band<br clear="none">> 2.<br clear="none">> x lapw1 -band -up -p<br clear="none">> x lapw1 -band -dn -p<br clear="none">> x lapwso -up -p<br clear="none">><br clear="none">> x lapw2 -band -qtl -up -p<br clear="none">><br clear="none">> All these runs finished correct.<br clear="none">><br clear="none">> 3. I added the E_fermi in case.insp<br clear="none">> 4. xspaghetti -so -up -p<br clear="none">><br clear="none">> But at this step I get errors and all the files spaghettiup_ps, spaghettiup_ene,  outputspup,   irrepsoup, bandsup.agr   are empty.<br clear="none">><br clear="none">> In upspaghetti.def I get the following.<br clear="none">> 5, 'case.insp',         'old',    'formatted',0<br clear="none">> 6, 'case.outputspup',     'unknown','formatted',0<br clear="none">> 9, 'case.qtlup',          'unknown','formatted',0<br clear="none">> 10,'case.spaghettiup_ene','unknown','formatted',0<br clear="none">> 11,'case.spaghettiup_ps', 'unknown','formatted',0<br clear="none">> 20,'case.struct',       'old',    'formatted',0<br clear="none">> 30,'case.irrepsoup',          'unknown','formatted',0<br clear="none">> 40,'case.bandsup.agr',       'unknown','formatted',0<br clear="none">> 7, 'case.outputso',  'old','formatted',0<br clear="none">><br clear="none">><br clear="none">> In the slurm job file I see the following message .<br clear="none">><br clear="none">> case.outputso created from 0 parallel files<br clear="none">>  ERROR IN OPENING UNIT:           7<br clear="none">>        FILENAME:<br clear="none">> case.outputso<br clear="none">>    STATUS: old          FORM:formatted<br clear="none">> OPEN FAILED<br clear="none">> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w<br clear="none">><br clear="none">><br clear="none">> Can someone identify the problem with this ? I appreciate your suggestion very much.<br clear="none">><br clear="none">> Thank you<br clear="none">> Prasad</div><br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at:  <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at:  <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.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