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This script is designed to save the most important output files from a run, in case you need to do long ionic optimizations involving several runs.

Advice: Use it as a security control in your run generator (see rungen), to avoid the accidental loss of information for submitting a job without previously moving the CONTCAR file into the new POSCAR.

For more information: rgarcia@iciq.es

script

#!/bin/bash 

# Rodrigo García-Muelas. April 2013.

if [ -e STOPCAR ]  ; then rm STOPCAR ; fi 

# security comprobation
if [ -e CONTCAR ]  ; then # exist
if [ -s CONTCAR ]  ; then # nonzero lenght 

# do I need to account? 
if [ -e poscar_1 ] ; then 

# count
i=0
j=0
while [ $j = 0 ] ; do
i=$[$i+1]
if [[ -e poscar_$i ]] ; then j=0 ; else j=1 ; fi
done 

# save files
mv POSCAR poscar_$i
mv OUTCAR outcar_$i
mv CONTCAR POSCAR
mv OSZICAR oszicar_$i
mv vasprun.xml vasprun_$i.xml 

else 

mv POSCAR poscar_1
mv OUTCAR outcar_1
mv CONTCAR POSCAR
mv OSZICAR oszicar_1
mv vasprun.xml vasprun_1.xml 

fi 

else
rm CONTCAR # if zero lenght
fi 

fi