<div>                Dear Prof. Oleg<br><br>I have used 32 processors in the calculation and it has created 32 outputso_* files. So I do not no whether it is possible and how to do single output file with them.<br><br>Thank you<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, 12:56:39 p.m. CST, Oleg Rubel <rubelo@mcmaster.ca> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div dir="ltr">It seems that we should expect case.outputso_* files being present <br clear="none">because of the [-p] option in "x lapwso -up -p".<br clear="none"><br clear="none">Here is what the manual says:<br clear="none"><br clear="none">x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]<br clear="none"><br clear="none">The -p switch directs spaghetti to use the case.output1_* files of a <br clear="none">k-point parallel lapw1.<br clear="none"><br clear="none">It seems that [-p] option in spaghetti switches to correct file names <br clear="none">for lapw1 output files, but does not do it for lapwso for some reason?<br clear="none"><br clear="none">In case you have only one file case.outputso_1, maybe you can simply copy it<br clear="none">    cp case.outputso_1 case.outputso<br clear="none"><br clear="none"><br clear="none">Best regards<br clear="none">Oleg<br clear="none"><br clear="none">-- <br clear="none">Oleg Rubel (PhD, PEng)<br clear="none">Department of Materials Science and Engineering<br clear="none">McMaster University<br clear="none">JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada<br clear="none">Email: <a shape="rect" ymailto="mailto:rubelo@mcmaster.ca" href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a><br clear="none">Tel: +1-905-525-9140, ext. 24094<br clear="none">Web: <a shape="rect" href="http://olegrubel.mcmaster.ca" target="_blank">http://olegrubel.mcmaster.ca</a><br clear="none"><div class="yqt1658760226" id="yqtfd81154"><br clear="none">On 2019-Nov.-08 12:09, prasad jayasena wrote:<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 calculation of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF and saved the calculation. Then finished the scf with 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 sh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