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--- ase:jacapo:results [2019/05/22 15:07] – 作成 kimi
+++ ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 1: / 行 1: @@
-get_all_eigenvalues(self, spin=0)
+====== Class methods to get results ======
+===== Eigenvalues =====
+  get_all_eigenvalues(self, spin=0)
 return all the eigenvalues at all the kpoints for a spin.
+==== Parameters ====
+^arguments^type^notes^
+|spin |integer |which spin the eigenvalues are for|
+===== Charge density =====
+  get_cd = get_charge_density(self, spin=0)
+  get_charge_density(self, spin=0)
+return x,y,z,charge density data
+x,y,z are grids sampling the unit cell
+cd is the charge density data
+==== netcdf documentation ====
+  ChargeDensity(number_of_spin,
+                hardgrid_dim3,
+                hardgrid_dim2,
+                hardgrid_dim1)
+  ChargeDensity:Description = "realspace charge density" ;
+  ChargeDensity:unit = "-e/A^3" ;
+<code>
+get_ef = get_fermi_level(self)
+get_fermi_level(self)
+return Fermi level
+get_effective_potential(self, spin=1)
+returns the realspace local effective potential for the spin.
+the units of the potential are eV
 :Parameters:
+spin : integer
+specify which spin you want, 0 or 1
+get_eigenvalues(self, kpt=0, spin=0)
+return the eigenvalues for a kpt and spin
+:Parameters:
+kpt : integer
+index of the IBZ kpoint
 spin : integer
 which spin the eigenvalues are for
+get_electronic_temperature = get_ft(self)
+get_esp = get_electrostatic_potential(self, spin=0)
+get_electrostatic_potential(self, spin=0)
+get electrostatic potential
+Netcdf documentation::
+double ElectrostaticPotential(number_of_spin,
+hardgrid_dim3,
+hardgrid_dim2,
+hardgrid_dim1) ;
+ElectrostaticPotential:
+Description = "realspace local effective potential" ;
+unit = "eV" ;
+</code>
+===== Exchange-correlation energy =====
+  get_xc_energies(self, *functional)
+Get energies for different functionals self-consistent and non-self-consistent.
+==== Parameters ====
+^argument^type^notes^
+|functional |strings |some set of 'PZ','VWN','PW91','PBE','revPBE', 'RPBE'|
+This function returns the self-consistent energy and/or energies associated with various functionals.
+The functionals are currently PZ,VWN,PW91,PBE,revPBE, RPBE. The different energies may be useful for calculating improved adsorption energies as in B. Hammer, L.B. Hansen and J.K. Norskov, Phys. Rev. **B 59**,7413.
+==== Examples ====
+  get_xcenergies() #returns all the energies
+  get_xcenergies('PBE') # returns the PBE total energy
+  get_xcenergies('PW91','PBE','revPBE') # returns a list of energies in the order asked for

ase/jacapo/results.1558505275.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)