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> 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 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Alpa Dashora -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/8305257e/attachment.htm>