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--- ase:jacapo:results [2019/05/22 17:43] – [netcdf documentation] kimi
+++ ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 32: / 行 32: @@
 <code>
 get_ef = get_fermi_level(self)
+get_fermi_level(self)
+return Fermi level
 get_effective_potential(self, spin=1)
@@ 行 53: / 行 55: @@
 which spin the eigenvalues are for
-get_electronic_minimization(self)
-get method and diagonalizations per band for electronic
-minimization algorithms
 get_electronic_temperature = get_ft(self)
+get_esp = get_electrostatic_potential(self, spin=0)
 get_electrostatic_potential(self, spin=0)
@@ 行 74: / 行 75: @@
 </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.1558514597.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)