http://sstweb.ee.ous.ac.jp/ 2026-04-18T15:10:00+00:00 http://sstweb.ee.ous.ac.jp/ http://sstweb.ee.ous.ac.jp/lib/exe/fetch.php?media=wiki:logo.png text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=jacapo:kwargs&rev=1661229272&do=diff Keywords in Jacapo constructor ← Return to Jacapo constructor. Keywords in documentation strings Name Type Description Default settings atoms ASE.Atoms instance An ase.Atoms object that will be attached to this calculator None pw integer planewave cutoff in eV text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=jacapo:nc&rev=1661229272&do=diff Keyword 'nc' ← Return to Jacapo constructor. Modification of the nc file only occurs at calculate time if needed >>> calc = Jacapo('CO.nc') reads the calculator from CO.nc if it exists or minimally initializes CO.nc with dimensions if it does not exist. >>> calc = Jacapo('CO.nc', pw=300) text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=jacapo:symmetry&rev=1661229272&do=diff set how symmetry is used to reduce k-points :Parameters: val : Boolean set_sym(True) Maximum symmetry is used set_sym(False) No symmetry is used This variable controls the if and how DACAPO should attempt using symmetry in the calculation. Imposing symmetry generally speeds up the calculation and reduces numerical noise to some extent. Symmetry should always be applied to the maximum extent, when ions are not moved. When relaxing ions, however, the symmetry of the equilibrium state may be l… text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=jacapo:xc&rev=1661229272&do=diff Set the self-consistent exchange-correlation functional xc : string : Must be one of 'PZ', 'VWN', 'PW91', 'PBE', 'revPBE', 'RPBE' Selects which density functional to use for exchange-correlation when performing electronic minimization (the electronic energy is minimized with respect to this selected functional) Notice that the electronic energy is also evaluated non-selfconsistently by DACAPO for other exchange-correlation functionals Recognized options :