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--- ase:jacapo:params [2019/05/24 12:22] – [Sampling K-point] 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
-<code>
-get_dipole(self)
-return dictionary of parameters if the DipoleCorrection was used
-get_dipole_moment(self, atoms=None)
-return dipole moment of unit cell
-Defined by the vector connecting the center of electron charge density to the center of nuclear charge density.
+  get_xc(self)
+  set_xc(self, xc)
-Units = eV*angstrom
+  * ''get_xc'' returns the self-consistent exchange-correlation functional used
+  * ''get_xc'' returns a string
+  * set_xc set the self-consistent exchange-correlation functional
-Debye = 0.208194 eV*angstrom
+=== set_xc ===
+^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|
-set_dipole(self, status=True, mixpar=0.2, initval=0.0, adddipfield=0.0, position=None)
+Selects which density functional to use for
-turn on and set dipole correction scheme
+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 :
-:Parameters:
-status : Boolean
+option "PZ" is not allowed for spin polarized
-True turns dipole on. False turns Dipole off
+calculation; use "VWN" instead.
+===== Dipole Correction =====
-mixpar : float
+  get_dipole(self)
-Mixing Parameter for the the dipole correction field
+  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
+=== set_dipole ===
+^Arguments^Type^Notes^
+| status | Boolean  |True turns dipole on. False turns Dipole off.|
+| mixpar | float | Mixing Parameter for the the dipole correction field (1)  |
+| initval | float | initial value to start at  |
+| adddipfield | float | additional dipole field to add (units : V/ang) (2) |
+| position | float  | scaled coordinates along third unit cell direction. (3)  |
+(1) Mixing Parameter for the the dipole correction field
 during the electronic minimization process. If instabilities
 occur during electronic minimization, this value may be
 decreased.
-initval : float
+(2) External additive, constant electrostatic field along
-initial value to start at
-adddipfield : float
-additional dipole field to add
-units : V/ang
-External additive, constant electrostatic field along
 third unit cell vector, corresponding to an external
 dipole layer. The field discontinuity follows the position
@@ 行 211: / 行 256: @@
 sides of the slab.
-position : float
+(3) If this attribute is set, DACAPO will position the
-scaled coordinates along third unit cell direction.
-If this attribute is set, DACAPO will position the
 compensation dipole layer plane in at the provided value.
 If this attribute is not set, DACAPO will put the compensation
@@ 行 222: / 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
-</code>
 ===== Number of bands =====
@@ 行 234: / 行 285: @@
   * ''set_nbands'' set the number of bands. a few unoccupied bands are recommended.
+=== set_nbands ===
 ^Arguments^Type^Notes^
@@ 行 250: / 行 302: @@
   set_symmetry(self, val=False)
-get_symmetry return the type of symmetry used
+  * ''get_symmetry'' returns the type of symmetry used
-set_symmetry set how symmetry is used to reduce k-points
+  * ''set_symmetry'' sets how symmetry is used to reduce k-points
+=== set_symmetry ===
-^Arguments^Type^
+^Arguments^Type^Value^Notes^
-|val | Boolean  |
+|val | Boolean  | True  | Maximum symmetry is used   |
+|::: | :::      | False | No symmetry is used  |
-  * ''set_sym(True)'': Maximum symmetry is used
-  * ''set_sym(False)'': No symmetry is used
 This variable controls the if and how DACAPO should attempt
@@ 行 279: / 行 330: @@
 i.e. the symmetry will be conserved during the calculation.
 ===== Stress =====
@@ 行 288: / 行 338: @@
   * ''set_calculate_stress'' turns on stress calculation.
-^Arguments^Type^
+=== set_calculate_stress ===
-|stress|boolean|
+^Arguments^Type^Value^Note^
+|stress|boolean| True  | calculates stress   |
+|:::   |:::    | False  | does not calculate stress  |
-  * ''set_calculate_stress(True)'' calculates stress.
-  * ''set_calculate_stress(False)'' does not calculate stress.
 ===== General get/set method =====
   get(self, *args)