POTCAR: Difference between revisions
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New page: Script for generating a POTCAR file from the pseudopotential database. potcar.sh |
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'''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. | |||
Scripts to '''generate pseudopotentials''' automatically: [[potgen]], [[potgenpbe5.3]], [[pos2pot.py]]. | |||
Latest revision as of 11:30, 7 November 2019
go back to Main Page, Group Pages, Núria López and Group
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.
Scripts to generate pseudopotentials automatically: potgen, potgenpbe5.3, pos2pot.py.