Potgenpbe5.3: Difference between revisions
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'''Instructions''': This script will make automatically a POTCAR file for PBE density functional and VASP 5.3. Put it in your ~/bin/ folder ($ vim ~/bin/potgenpbe5.3) and make it executable ($ chmod +x potgenpbe5.3). Mind that the repository for pseudopotentials (line 7) will change depending on the functional. | '''Instructions''': This script will make automatically a POTCAR file for PBE density functional and VASP 5.3. Put it in your ~/bin/ folder ($ vim ~/bin/potgenpbe5.3) and make it executable ($ chmod +x potgenpbe5.3). Mind that the repository for pseudopotentials (line 7) will change depending on the functional. | ||
'''For newcomers''': Most elements have more than one pseudopotential available. Besides the default one, there are '''h'''ard and '''s'''oft versions; other ones include ''s'' or ''p'' core electrons; for cations the selection may depend on the valence. The pseudopotential also depend on the density functional you chose. The right pseudopotentials should be selected at the very beginning of each project. | '''For newcomers''': Most elements have more than one pseudopotential available. Besides the default one, there are '''h'''ard and '''s'''oft versions; other ones include ''s'' or ''p'' core electrons; for cations the selection may depend on the valence. The pseudopotential also depend on the density functional you chose. The right pseudopotentials should be selected at the very beginning of each project. Also, we strongly recommend you to use instead the most updated repository available; kindly change line 6 by: | ||
repo="/home/oldhome/nlopez/PPS/PBE" | |||
'''potgenpbe5.3''' | '''potgenpbe5.3''' | ||
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# Define local potpaw_GGA pseudopotential repository: | # Define local potpaw_GGA pseudopotential repository: | ||
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 | ||
Latest revision as of 17:57, 16 January 2020
go back to Main Page, Núria López and Group, Scripts_for_VASP
Instructions: This script will make automatically a POTCAR file for PBE density functional and VASP 5.3. Put it in your ~/bin/ folder ($ vim ~/bin/potgenpbe5.3) and make it executable ($ chmod +x potgenpbe5.3). Mind that the repository for pseudopotentials (line 7) will change depending on the functional.
For newcomers: Most elements have more than one pseudopotential available. Besides the default one, there are hard and soft versions; other ones include s or p core electrons; for cations the selection may depend on the valence. The pseudopotential also depend on the density functional you chose. The right pseudopotentials should be selected at the very beginning of each project. Also, we strongly recommend you to use instead the most updated repository available; kindly change line 6 by:
repo="/home/oldhome/nlopez/PPS/PBE"
potgenpbe5.3
#!/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
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