http://sstweb.ee.ous.ac.jp/ 2026-04-15T00:17:48+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=ase:atoms&rev=1661229272&do=diff Atomsクラスインスタンス summary atoms = Atoms([Atom('H')]) jacapo = Jacapo(atoms = atoms) jacapo.get_atoms() jacapo.set_atoms(atoms) コンストラクタ ASE.Atoms instance atoms is an ase.Atoms object that will be attached to this calculator. text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:cutoff&rev=1661229272&do=diff エネルギーカットオフ set_pw set_pw(self, pw) set the planewave cutoff. Parameters pw integer the planewave cutoff in eV this function checks to make sure the density wave cutoff is greater than or equal to the planewave cutoff. set_dw $E_{cut}$$\vec{G}$$|\vec{G}|^2<4E_{cut}$ text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:kpts&rev=1661229272&do=diff BZサンプリング set_kpts(self, kpts) set the kpt grid. Parameters: kpts: (n1,n2,n3) or [k1,k2,k3,...] or one of these chadi-cohen sets: * cc6_1x1 * cc12_2x3 * cc18_sq3xsq3 * cc18_1x1 * cc54_sq3xsq3 * cc54_1x1 * cc162_sq3xsq3 * cc162_1x1 (n1,n2,n3) creates an n1 x n2 x n3 monkhorst-pack grid, [k1,k2,k3,...] creates a kpt-grid based on the kpoints defined in k1,k2,k3,... There is also a possibility to have Dacapo (fortran) create the Kpoints in chadi-cohen or monkhorst-pack form. To do this y… text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:nc&rev=1661229272&do=diff ncファイル summary jacapo = Jacapo(nc = 'out.nc') jacapo.get_nc() jacapo.set_nc(nc='out.nc') コンストラクタ output netcdf file, or input file if nc already exists jacapo = Jacapo(nc = 'out.nc') set_nc set filename for the netcdf and text output for this calculation