[Wien] case.energy file after parallel run

[Peter Blaha]

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
>
>
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>
>
>
> --
> Alpa Dashora
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671