Dear users I need to calculate elastic constants of a cubic material. I tried to use the instruction given in the wien2k user guide and could create elastic, rhomb, tetra and eos directories successfully ( init_elast and elast_setup). But I am unable to run any of the other job scripts rhomb.job, tetra.job etc.
My system is spin polarized. So This is how I tried it. #!/bin/tcsh #SBATCH --nodes=1 #SBATCH --ntasks-per-node=25 #SBATCH --mem-per-cpu=30G #SBATCH --time=00-04:00 module load wien2k-18.2 echo "NTASKS = $SLURM_NTASKS" setenv SCRATCH /scratch/CASE_1/elast #Modify this script according to your needs set flist = `ls rhomb_*.struct | cut -c 1-11` cd ./rhomb foreach i ($flist) echo $i cp ../$i.struct ./rhomb.struct x_lapw dstart -p x_lapw dstart -up -p x_lapw dstart -dn -p cp ../result/$i.clmsum ./rhomb.clmsum cp ../result/$i.clmup ./rhomb.clmup cp ../result/$i.clmdn ./rhomb.clmdn runsp_lapw -p -ec 0.00001 -cc 0.0001 set stat = $status if ($stat) then echo "ERROR status in" $i exit 1 endif #echo $i >> error #x lapw2 -p -qtl | & tee -a error #x tetra #mv rhomb.outputt $i.outputt #mv rhomb.qtl $i.qtl #mv rhomb.dos1 $i.dos1 #mv rhomb.dos1ev $i.dos1ev save_lapw $i mv $i.* ../result end The error I am getting is : Loading module: Wien2k - Version 18.2 - Released 17. July 2018. NTASKS = 32 rhomb___0.0 running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.058u 0.060s 0:00.17 64.7% 0+0k 60832+48io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c dstart.def failed running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.057u 0.054s 0:00.17 58.8% 0+0k 60816+40io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up -c updstart.def failed running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.055u 0.063s 0:00.17 64.7% 0+0k 60816+40io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn -c dndstart.def failed cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory forrtl: severe (24): end-of-file during read, unit 8, file /scratch/CASE_1/elast/rhomb/rhomb.clmsum Image PC Routine Line Source lapw0 0000000000497F9E Unknown Unknown Unknown lapw0 00000000004BE08D Unknown Unknown Unknown lapw0 0000000000435B8E MAIN__ 452 lapw0.F lapw0 0000000000409E6E Unknown Unknown Unknown libc.so.6 00002AE5ACDC02E0 Unknown Unknown Unknown lapw0 0000000000409D6A Unknown Unknown Unknown grep: No match. grep: No match. grep: No match. grep: No match. > stop error ERROR status in rhomb___0.0 Can someone please show me the error in the script? Thank you Prasad _______________________________________________ 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