Savecalc

From Wiki
Revision as of 15:58, 21 May 2013 by Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP #!/bin/bash if [ -e STOPCAR ] ; then rm STOPCAR ; fi # security comprobation if [ -...)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP

#!/bin/bash 

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