Thank you Prof. Blaha I followed the steps: 1.
made case.struct 2. ./command_init_lapw 3. ./T_command_run_lapw USUALLY, TETRAGONAL SYMMETRY HAS INTERNAL COORDINATE AND YOU MUST RELAX YOUR COMPOUND. For calculation C11+C12 , C33, and Czz symmetry of tetragonal compound does not change. For finish type q COMMAND RUN : run_lapw -ec 0.0001 -in1new 2 -i 60 -p COMMAND RUN : min_lapw -j"run_lapw -I -fc 1.0 -i 60 -p" COMMAND RUN : q Would you like to use COMMAND RUN that you define for C11+C12,...for C11-C12, C44, and C66? Y 1. ./T_set_elast_lapw 2. cd elast-constant/c11+c12/test/ 3. ./auto_init_lapw 4. /TETRA.job This does not work for c11-c12. Even I found the file new_super.clmsum in the folder. Please suggest the possible solution. On Sun, Jan 3, 2016 at 4:26 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I am running tetra-elast for elastic constant calculation (for the given >> example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44, >> C66 i face the following error. Please suggest the possible solution. >> > > DSTART - Error >> ** dstart crashed! >> cat: No match. >> 0.0u 0.0s 0:00.03 0.0% 0+0k 0+48io 0pf+0w >> error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/dstartpara >> -c dstart.def failed >> forrtl: severe (24): end-of-file during read, unit 14, file >> >> /home/sajjadm/sajjad/codes/tetra-elastic/example/ptsi/test/elast-constant/c66/test/new_super.clmsum >> > > This file should be present when clmextrapol is run. > > It is created by x dstart -super > > In case that dstart will crash because a case.rsp file is missing, you > have to create it using > > x lstart > > (and if lstart crashes, you need case.inst (created by instgen_lapw) > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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