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トレース: • ase_atoms_man • psp
ase:jacapo:params

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ase:jacapo:params [2019/05/24 16:12] – [Dipole Correction] kimiase:jacapo:params [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
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-  * 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 ===== ===== Fermi temperature =====
行 167: 行 195:
 electron-like metals). 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_xc'' returns the self-consistent exchange-correlation functional used
 +  * ''get_xc'' returns a string
 +  * set_xc set the self-consistent exchange-correlation functional
  
 +=== 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|
 +
 +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 :
 +
 +
 +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)   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'' turns on and set dipole correction scheme
  
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 calling set_dipole() sets all default values. calling set_dipole() sets all default values.
 +=== get_dipole_moment ===
  
   get_dipole_moment(self, atoms=None)   get_dipole_moment(self, atoms=None)
  
   * ''get_dipole_moment'' returns dipole moment of unit cell   * ''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.     * Defined by the vector connecting the center of electron charge density to the center of nuclear charge density.
     * Units = eV*angstrom     * Units = eV*angstrom
ase/jacapo/params.1558681969.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)
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