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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
@@ 行 145: / 行 145: @@
-  * spinpol
+===== Spin polarization =====
-  * fixmagmom
+get_spinpol(self)
+Returns the spin polarization setting, either True or False
+set_spinpol(self, spinpol=False)
+set Spin polarization.
+:Parameters:
+spinpol : Boolean
+set_spinpol(True)  spin-polarized.
+set_spinpol(False) no spin polarization, default
+Specify whether to perform a spin polarized or unpolarized
+calculation.
+===== Fixed magnetic moment =====
+get_fixmagmom(self)
+returns the value of FixedMagneticMoment
+set_fixmagmom(self, fixmagmom=None)
+set a fixed magnetic moment for a spin polarized calculation
+:Parameters:
+fixmagmom : float
+the magnetic moment of the cell in Bohr magnetons
 ===== Fermi temperature =====
@@ 行 167: / 行 195: @@
 electron-like metals).
-  * xc
+===== Exchange-correlation functional =====
-  * dipole
-===== Dipole Correction =====
-  get_dipole(self)
-  * ''get_dipole'' returns dictionary of parameters if the DipoleCorrection was used
+  get_xc(self)
+  set_xc(self, xc)
-  get_dipole_moment(self, atoms=None)
+  * ''get_xc'' returns the self-consistent exchange-correlation functional used
+  * ''get_xc'' returns a string
+  * set_xc set the self-consistent exchange-correlation functional
-  * ''get_dipole_moment'' returns dipole moment of unit cell
+=== 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  |Must be one of 'PZ', 'VWN', 'PW91', 'PBE', 'revPBE', 'RPBE' ||
+|::: |::: |"PZ" |Perdew Zunger LDA-parametrization|
+|::: |::: |"VWN" |Vosko Wilk Nusair LDA-parametrization|
+|::: |::: |"PW91" |Perdew Wang 91 GGA-parametrization|
+|::: |::: |"PBE" |Perdew Burke Ernzerhof GGA-parametrization|
+|::: |::: |"revPBE" |revised PBE/1 GGA-parametrization|
+|::: |::: |"RPBE" |revised PBE/2 GGA-parametrization|
-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 :
-Debye = 0.208194 eV*angstrom
+option "PZ" is not allowed for spin polarized
+calculation; use "VWN" instead.
+===== Dipole Correction =====
+  get_dipole(self)
   set_dipole(self, status=True, mixpar=0.2, initval=0.0, adddipfield=0.0, position=None)
+  * ''get_dipole'' returns dictionary of parameters if the DipoleCorrection was used
   * ''set_dipole'' turns on and set dipole correction scheme
@@ 行 220: / 行 265: @@
 calling set_dipole() sets all default values.
+=== get_dipole_moment ===
+  get_dipole_moment(self, atoms=None)
+  * ''get_dipole_moment'' returns dipole moment of unit cell
+    * 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)