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go back to [[Main Page]], [[Group Pages]], [[Núria López and Group]] | go back to [[Main Page]], [[Group Pages]], [[Núria López and Group]], [[Scripts_for_VASP]] | ||
Revision as of 15:55, 21 May 2013
go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP
This script will make automatically a POTCAR file. Put it as an executable in the ~/bin/ folder
#!/bin/bash # Create a GGA_PAW POTCAR file by concatenation of POTCAR files # D.K. version 2010-07-08 TGN # Define local potpaw_GGA pseudopotential repository: repo="/media/RGARGIA-WAREHOUSE/pseudopotentials/PP5_PBE" # Check if older version of POTCAR is present if [ -f POTCAR ] ; then mv -f POTCAR old-POTCAR echo " ** Warning: old POTCAR file found and renamed to 'old-POTCAR'." fi # Main loop - concatenate the appropriate POTCARs (or archives) for i in $* do if test -f $repo/$i/POTCAR ; then cat $repo/$i/POTCAR >> POTCAR elif test -f $repo/$i/POTCAR.Z ; then zcat $repo/$i/POTCAR >> POTCAR elif test -f $repo/$i/POTCAR.gz ; then gunzip -c $repo/$i/POTCAR.gz >> POTCAR else echo " ** Warning: No suitable POTCAR for element '$i' found!! Skipped this element." fi done
Change the line 6 with the path where you have the pseudopotentials. In tekla:
Pseudopotentials Location: /home/oldhome/nlopez/PPS/pot_for_vasp5.2/pot_paw_LDA
/home/oldhome/nlopez/PPS/pot_for_vasp5.2/potpaw_PBE
Example:
$ potcar.sh C_s H O_s Au Pt