Potgen: Difference between revisions
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| Line 27: | Line 27: | ||
fi | fi | ||
done | done | ||
Change the line 6 with the path where you have the pseudopotentials. In tekla: | |||
'''Pseudopotentials Location''': /home/oldhome/nlopez/potpaw_GGA | |||
/home/oldhome/nlopez/potpaw_PBE | |||
Example: | Example: | ||
./potcar.sh C_s H O_s Au Pt | ./potcar.sh C_s H O_s Au Pt | ||
Revision as of 19:04, 12 December 2012
This script will help you to make automatically a POTCAR file.
#!/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/potpaw_GGA
/home/oldhome/nlopez/potpaw_PBE
Example:
./potcar.sh C_s H O_s Au Pt