Commit a64e308b authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

message

parent d9cbb3db
...@@ -7,7 +7,7 @@ ...@@ -7,7 +7,7 @@
"metaInfos": [ { "metaInfos": [ {
"description": "Information about properties that concerne phonopy calculations.", "description": "Information about properties that concerne phonopy calculations.",
"kindStr": "type_document_content", "kindStr": "type_document_content",
"name": "phonopy_info", "name": "x_phonopy_input",
"superNames": [] "superNames": []
}, },
{ {
...@@ -16,14 +16,28 @@ ...@@ -16,14 +16,28 @@
"name": "x_phonopy_displacement" "name": "x_phonopy_displacement"
"shape": [] "shape": []
"units": "m" "units": "m"
"superNames":[
"x_phonopy_input"
]
}, },
{ {
"description": "Symmetrie threshold for the space group identification of the crystal for which the vibrational properties are to be calculated" "description": "Symmetry threshold for the space group identification of the crystal for which the vibrational properties are to be calculated"
"dtypeStr": "f" "dtypeStr": "f"
"name": "x_phonopy_symprec" "name": "x_phonopy_symprec"
"shape": [] "shape": []
"units": "m" "units": "m"
} "superNames": [
"x_phonopy_input"
]
},
"description": "Origininal cell from which the supercell for the DFT calculations was constructed"
"dtyoeStr": "f"
"name": "x_phonopy_original_system_ref"
"shape": [3,3]
"units": "m"
"superNames": [
"section_system"
]
] ]
} }
...@@ -3222,5 +3222,21 @@ ...@@ -3222,5 +3222,21 @@
"superNames": [ "superNames": [
"settings_XC" "settings_XC"
] ]
}, {
"description": "The matrix with the second derivative with respect to atom displacements",
"name": "hessian",
"dtypeStr": "f",
"shape": ["number_of_atoms", "number_of_atoms", 3, 3]
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed"
"name": "SC_matrix"
"dtypeStr": "int"
"shape": [3,3]
"superNames": [
"section_system"
]
}] }]
} }
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