ase:jacapo:params
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ase:jacapo:params [2019/05/24 16:11] – [Dipole Correction] kimi | ase:jacapo:params [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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- | * spinpol | + | ===== Spin polarization ===== |
- | | + | |
+ | get_spinpol(self) | ||
+ | Returns the spin polarization setting, either True or False | ||
+ | |||
+ | set_spinpol(self, | ||
+ | set Spin polarization. | ||
+ | |||
+ | : | ||
+ | |||
+ | spinpol : Boolean | ||
+ | set_spinpol(True) | ||
+ | set_spinpol(False) no spin polarization, | ||
+ | |||
+ | Specify whether to perform a spin polarized or unpolarized | ||
+ | calculation. | ||
+ | |||
+ | |||
+ | ===== Fixed magnetic moment ===== | ||
+ | |||
+ | get_fixmagmom(self) | ||
+ | returns the value of FixedMagneticMoment | ||
+ | set_fixmagmom(self, | ||
+ | set a fixed magnetic moment for a spin polarized calculation | ||
+ | |||
+ | : | ||
+ | |||
+ | fixmagmom : float | ||
+ | the magnetic moment of the cell in Bohr magnetons | ||
===== Fermi temperature ===== | ===== Fermi temperature ===== | ||
行 167: | 行 195: | ||
electron-like metals). | electron-like metals). | ||
- | * xc | + | ===== Exchange-correlation functional |
- | * dipole | + | |
- | ===== Dipole Correction | + | |
- | get_dipole(self) | ||
- | | + | |
+ | set_xc(self, | ||
- | | + | |
+ | * '' | ||
+ | * set_xc set the self-consistent exchange-correlation functional | ||
- | * '' | + | === set_xc === |
- | Defined by the vector connecting the center of electron charge density to the center of nuclear charge density. | + | ^Arguments^Type^Value^Notes^ |
+ | | xc | string | ||
+ | |::: |::: |" | ||
+ | |::: |::: |" | ||
+ | |::: |::: |" | ||
+ | |::: |::: |" | ||
+ | |::: |::: |" | ||
+ | |::: |::: |" | ||
- | Units = eV*angstrom | + | 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 : | ||
- | 1 Debye = 0.208194 eV*angstrom | ||
+ | option " | ||
+ | calculation; | ||
+ | ===== Dipole Correction ===== | ||
+ | |||
+ | get_dipole(self) | ||
set_dipole(self, | set_dipole(self, | ||
+ | * '' | ||
* '' | * '' | ||
行 220: | 行 265: | ||
calling set_dipole() sets all default values. | calling set_dipole() sets all default values. | ||
+ | === get_dipole_moment === | ||
+ | |||
+ | get_dipole_moment(self, | ||
+ | |||
+ | * '' | ||
+ | * Defined by the vector connecting the center of electron charge density to the center of nuclear charge density. | ||
+ | * Units = eV*angstrom | ||
+ | * 1 Debye = 0.208194 eV*angstrom | ||
+ | |||
ase/jacapo/params.1558681890.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)