Potgenpbe5.3: Difference between revisions
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Kkarajovic (talk | contribs) New page: #!/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="/home/oldhome/nlopez/... |
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#!/bin/bash | #!/bin/bash | ||
# Create a GGA_PAW POTCAR file by concatenation of POTCAR files | # Create a GGA_PAW POTCAR file by concatenation of POTCAR files | ||
# D.K. version 2010-07-08 TGN | # D.K. version 2010-07-08 TGN | ||
# Define local potpaw_GGA pseudopotential repository: | # Define local potpaw_GGA pseudopotential repository: | ||
repo="/home/oldhome/nlopez/PPS/pot_for_vasp5.3/PBE" | repo="/home/oldhome/nlopez/PPS/pot_for_vasp5.3/PBE" | ||
# Check if older version of POTCAR is present | # Check if older version of POTCAR is present | ||
if [ -f POTCAR ] ; then | if [ -f POTCAR ] ; then | ||
mv -f POTCAR old-POTCAR | |||
echo " ** Warning: old POTCAR file found and renamed to 'old-POTCAR'." | |||
fi | fi | ||
done | |||
# 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 | |||
Revision as of 14:38, 7 August 2019
#!/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="/home/oldhome/nlopez/PPS/pot_for_vasp5.3/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