<div>                Dear Prof. Blaha<br><br>Thank you very much for your reply . I actually have done a mistake (due to my lack of understanding) in the job files. My calculation is spin polarized and I had both <br>x_lapw dstart -p    and     x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I changed it and now my calculation is running (not finished yet, but going okay)<br><br>Sorry for taking your time.<br><br>Prasad<br><br><br><br><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 Monday, November 18, 2019, 2:02:32 a.m. CST, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:                </div>                <div><br></div>                <div><br></div>                <div><div dir="ltr">We can only "guess".<br clear="none"><br clear="none">You calculations gave the first error in   a dstart step.<br clear="none"><br clear="none">What says   dstart.error<br clear="none"><br clear="none">It looks as if you do not have a full initialization in these <br clear="none">directories. And remember, dstart needs not only *in* files, but also <br clear="none">case.rsp/up/dn from   x lstart<br clear="none"><br clear="none"><br clear="none"><br clear="none">On 11/15/19 4:18 PM, prasad jayasena wrote:<br clear="none">> <br clear="none">> Dear wien2k developers and users<br clear="none">> <br clear="none">> I am not sure whether there is another forum or place to send my <br clear="none">> previous question regarding elastic property module comes with wien2k <br clear="none">> module. I really appreciate if someone can reply to my previous post <br clear="none">> regarding the issue in running rhomb.job etc.<br clear="none">> <br clear="none">> Thank you and kindly expecting your support.<br clear="none">> <br clear="none">> Prasad<br clear="none">> <br clear="none">> <br clear="none">> On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena <br clear="none">> <<a shape="rect" ymailto="mailto:prasad.j86@yahoo.com" href="mailto:prasad.j86@yahoo.com">prasad.j86@yahoo.com</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">> Dear users<br clear="none">> <br clear="none">> I need to calculate elastic constants of a cubic material. I tried to <br clear="none">> use the instruction given in the wien2k user guide and could create <br clear="none">> elastic, rhomb, tetra and eos directories successfully ( init_elast and <br clear="none">> elast_setup). But I am unable to run any of the other job scripts <br clear="none">> rhomb.job, tetra.job etc.<br clear="none">> <br clear="none">> My system is spin polarized. So This is how I tried it.<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> #!/bin/tcsh<br clear="none">> #SBATCH --nodes=1<br clear="none">> #SBATCH --ntasks-per-node=25<br clear="none">> #SBATCH --mem-per-cpu=30G<br clear="none">> #SBATCH --time=00-04:00<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> module load wien2k-18.2<br clear="none">> <br clear="none">> echo "NTASKS  = $SLURM_NTASKS"<br clear="none">> setenv SCRATCH /scratch/CASE_1/elast<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> #Modify this script according to your needs<br clear="none">> <br clear="none">> <br clear="none">> set flist = `ls rhomb_*.struct | cut -c 1-11`<br clear="none">> cd ./rhomb<br clear="none">> foreach i ($flist)<br clear="none">> echo $i<br clear="none">> cp ../$i.struct ./rhomb.struct<br clear="none">> x_lapw dstart -p<br clear="none">> x_lapw dstart -up -p<br clear="none">> x_lapw dstart -dn -p<br clear="none">> cp ../result/$i.clmsum ./rhomb.clmsum<br clear="none">> cp ../result/$i.clmup ./rhomb.clmup<br clear="none">> cp ../result/$i.clmdn ./rhomb.clmdn<br clear="none">> runsp_lapw -p -ec 0.00001 -cc 0.0001<br clear="none">>      set stat = $status<br clear="none">>      if ($stat) then<br clear="none">>          echo "ERROR status in" $i<br clear="none">>          exit 1<br clear="none">>      endif<br clear="none">> <br clear="none">> #echo $i >> error<br clear="none">> #x lapw2 -p -qtl | & tee -a error<br clear="none">> #x tetra<br clear="none">> #mv rhomb.outputt $i.outputt<br clear="none">> #mv rhomb.qtl $i.qtl<br clear="none">> #mv rhomb.dos1 $i.dos1<br clear="none">> #mv rhomb.dos1ev $i.dos1ev<br clear="none">> save_lapw $i<br clear="none">> mv $i.* ../result<br clear="none">> end<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> The error I am getting is :<br clear="none">> <br clear="none">>      Loading module: Wien2k - Version 18.2 - Released 17. July 2018.<br clear="none">> <br clear="none">> NTASKS  = 32<br clear="none">> rhomb___0.0<br clear="none">> running dstart in single mode<br clear="none">> DSTART - Error<br clear="none">> **  dstart crashed!<br clear="none">> cat: No match.<br clear="none">> 0.058u 0.060s 0:00.17 64.7%    0+0k 60832+48io 226pf+0w<br clear="none">> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c <br clear="none">> dstart.def  failed<br clear="none">> running dstart in single mode<br clear="none">> DSTART - Error<br clear="none">> **  dstart crashed!<br clear="none">> cat: No match.<br clear="none">> 0.057u 0.054s 0:00.17 58.8%    0+0k 60816+40io 226pf+0w<br clear="none">> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up <br clear="none">> -c updstart.def  failed<br clear="none">> running dstart in single mode<br clear="none">> DSTART - Error<br clear="none">> **  dstart crashed!<br clear="none">> cat: No match.<br clear="none">> 0.055u 0.063s 0:00.17 64.7%    0+0k 60816+40io 226pf+0w<br clear="none">> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn <br clear="none">> -c dndstart.def  failed<br clear="none">> cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory<br clear="none">> cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory<br clear="none">> cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory<br clear="none">> forrtl: severe (24): end-of-file during read, unit 8, file <br clear="none">> /scratch/CASE_1/elast/rhomb/rhomb.clmsum<br clear="none">> Image              PC                Routine            Line        Source<br clear="none">> lapw0              0000000000497F9E  Unknown              Unknown  Unknown<br clear="none">> lapw0              00000000004BE08D  Unknown              Unknown  Unknown<br clear="none">> lapw0              0000000000435B8E  MAIN__                    452  lapw0.F<br clear="none">> lapw0              0000000000409E6E  Unknown              Unknown  Unknown<br clear="none">> libc.so.6          00002AE5ACDC02E0  Unknown              Unknown  Unknown<br clear="none">> lapw0              0000000000409D6A  Unknown              Unknown  Unknown<br clear="none">> grep: No match.<br clear="none">> grep: No match.<br clear="none">> grep: No match.<br clear="none">> grep: No match.<br clear="none">> <br clear="none">>  >  stop error<br clear="none">> ERROR status in rhomb___0.0<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> Can someone please show me the error in the script?<br clear="none">> <br clear="none">> <br clear="none">> Thank you<br clear="none">> Prasad<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.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">-- <br clear="none"><br clear="none">                                       P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>    WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW:   <a shape="rect" href="http://www.imc.tuwien.ac.at/TC_Blaha" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</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.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt3989902839" id="yqtfd16958"><br clear="none"></div></div></div>            </div>                </div>