Comments on: Two bash scripts for VASP http://www.emresururi.com/physics/?p=84 a blog about physics, computation, computational physics and materials... Mon, 20 Jun 2016 16:19:33 +0000 hourly 1 https://wordpress.org/?v=4.9.3 By: VENKAT http://www.emresururi.com/physics/?p=84&cpage=1#comment-83888 Mon, 29 Sep 2014 13:56:15 +0000 http://www.emresururi.com/physics/?p=84#comment-83888 Dear Sir

I am VENKAT, a learner of VASP,

Actually we are submitting the jobs with a pbs script in queue policy as shown below

#! /bin/bash
#PBS -l nodes=1:ppn=12
#PBS -N WIR_S
#PBS -q short
#PBS -j oe
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE > pbsnodes
mkdir /tmp/WIR_S
mkdir /tmp/WIR_S/TEMP
cp * /tmp/WIR_S/TEMP
cd /tmp/WIR_S/TEMP
count=101
mpirun -np 12 -r ssh /soft/murugan/vasp.mkl.band.x > outfile
cp pbsnodes TEMP.pbsnodes
mv OUTCAR WIR_S.outcar
tar -cjvf WIR_S.tar.bz2 *
mv *.* $PBS_O_WORKDIR
cd ..
rm -rf /tmp/WIR_S/

now how can i change/use your script to test the KPOINTS convergence

please help in this case

looking forward for your reply

Thanks in Advance

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