SST Lab Dokuwiki Header header picture

@surface

トレース: • results

ase:jacapo:results

差分

このページの2つのバージョン間の差分を表示します。

この比較画面へのリンク

--- ase:jacapo:results [2019/05/22 17:49] – [netcdf documentation] kimi
+++ ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 78: / 行 78: @@
 ===== Exchange-correlation energy =====
-get_xc_energies(self, *functional)
+  get_xc_energies(self, *functional)
-Get energies for different functionals self-consistent and
-non-self-consistent.
-:Parameters:
+Get energies for different functionals self-consistent and non-self-consistent.
-functional : strings
+==== Parameters ====
-some set of 'PZ','VWN','PW91','PBE','revPBE', 'RPBE'
+^argument^type^notes^
+|functional |strings |some set of 'PZ','VWN','PW91','PBE','revPBE', 'RPBE'|
-This function returns the self-consistent energy and/or
+This function returns the self-consistent energy and/or energies associated with various functionals.
-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.
-The functionals are currently PZ,VWN,PW91,PBE,revPBE, RPBE.
+==== Examples ====
-The different energies may be useful for calculating improved
+  get_xcenergies() #returns all the energies
-adsorption energies as in B. Hammer, L.B. Hansen and
+  get_xcenergies('PBE') # returns the PBE total energy
-J.K. Norskov, Phys. Rev. B 59,7413.
+  get_xcenergies('PW91','PBE','revPBE') # returns a list of energies in the order asked for
-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.1558514965.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)