Commit eb432f68 authored by Daria Tomecka's avatar Daria Tomecka

update fleur metainfo

parent 3ae86c16
......@@ -77,7 +77,7 @@
"superNames": [
"section_system"
],
"units": "a.u."
"units": "m"
}, {
"description": "y component of vector of unit cell",
"dtypeStr": "f",
......@@ -87,7 +87,7 @@
"superNames": [
"section_system"
],
"units": "a.u"
"units": "m"
}, {
"description": "z component of vector of unit cell",
"dtypeStr": "f",
......@@ -97,7 +97,7 @@
"superNames": [
"section_system"
],
"units": "a.u."
"units": "m"
}, {
"description": "x component of reciprocal lattice vector",
"dtypeStr": "f",
......@@ -107,7 +107,7 @@
"superNames": [
"section_system"
],
"units": "a.u."
"units": "m"
}, {
"description": "y component of reciprocal lattice vector",
"dtypeStr": "f",
......@@ -117,7 +117,7 @@
"superNames": [
"section_system"
],
"units": "a.u."
"units": "m"
}, {
"description": "z component of reciprocal lattice vector",
"dtypeStr": "f",
......@@ -127,7 +127,7 @@
"superNames": [
"section_system"
],
"units": "a.u."
"units": "m"
},{
"description": "TOTAL FORCE FOR ATOM TYPE, X",
"dtypeStr": "f",
......@@ -242,7 +242,7 @@
"repeats": true,
"shape": [],
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": "number_equiv_atoms_in_this_atom_type",
......@@ -308,7 +308,7 @@
"repeats" : true,
"shape": [],
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": "x_fleur_number_of_core_levels",
......@@ -317,7 +317,7 @@
"shape": [],
"repeats" : true,
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": "l-expansion cutoff",
......@@ -326,7 +326,7 @@
"shape": [],
"repeats" : true,
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": " muffin-tin gridpoints",
......@@ -335,7 +335,7 @@
"repeats" : true,
"shape": [],
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": " muffin-tin radius",
......@@ -344,7 +344,7 @@
"shape": [],
"repeats" : true,
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": "logarythmic increment",
......@@ -353,7 +353,7 @@
"shape": [],
"repeats" : true,
"superNames": [
"x_fleur_section_equiv_atoms"
"section_system"
]
}, {
"description": "Kmax is the plane wave cut-off",
......@@ -380,14 +380,14 @@
"section_method"
]
}, {
"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",
"dtypeStr": "C",
......
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