"description":"specifies the width of the broadening, smearing for calculation of fermi-energy & weights. The Fermi smearing can be parametrized by this energy in Hartree",
"description":"specifies the width of the broadening, smearing for calculation of fermi-energy & weights. The Fermi smearing can be parametrized by this energy",
"dtypeStr":"f",
"name":"x_fleur_smearing_width",
"shape":[],
"superNames":[
"section_method"
],
"units":"Hartree"
"units":"J"
},{
"description":"The number of electrons to be represented within the valence electron framework",
"dtypeStr":"f",
...
...
@@ -454,7 +454,7 @@
"superNames":[
"section_scf_iteration"
],
"units":"Hartree"
"units":"J"
},{
"description":"free energy",
"dtypeStr":"f",
...
...
@@ -463,7 +463,7 @@
"superNames":[
"section_scf_iteration"
],
"units":"Hartree"
"units":"J"
},{
"description":"(tkb*entropy) TS",
"dtypeStr":"f",
...
...
@@ -472,7 +472,7 @@
"superNames":[
"section_scf_iteration"
],
"units":"Hartree"
"units":"J"
},{
"description":"exchange-correlation potential, in out",