And in addition run x optic -p Am 02.03.2013 05:41, schrieb alpa dashora: > Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also. > > Hope it will work. > > rgds, > > On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal <spicykamal at ufl.edu > <mailto:spicykamal at ufl.edu>> wrote: > > Hi > > I am a beginner in WIEN2k. After running parallel WIEN2k, I tried > to use case.energy file for optics run i.e. x lapw2 -fermi -c, but > it fails with error. When I checked the case.energy file it was > empty. The data was written on subnode files such as case.energy_1, > case.energy_2 etc. Catenating them won't be a good idea. But, I > think all these data should be reduced to the headnode file i.e. > case.energy. I used the following submission script. Could anyone > please tell me how to solve this problem. > #! /bin/bash > #PBS -N Work > #PBS -o wien2k.out > #PBS -e wien2k.err > #PBS -j oe > #PBS -m abe > #PBS -l walltime=100:20:00 > #PBS -l nodes=4:ppn=8 > #PBS -l pmem=7gb > #PBS -q submit > > module load intel openmpi wien2k > > cd $PBS_O_WORKDIR > > > #----------- writing .machine file ------------- > rm .machines* > echo '#' > .machines > echo "granularity:1" > .machines > echo "extrafine:1" >> .machines > #nodes=$(cat $PBS_NODEFILE) > #for node in $nodes; do > # echo 1:$node >> .machines > #done > > awk '{print "1:"$1":1"}' $PBS_NODEFILE >> .machines > > run_lapw -p > > Best Regards > Kamal Choudhary > University of Florida > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > Alpa Dashora > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671