"description":"The matrix with the second derivative with respect to atom displacements",
"dtypeStr":"f",
"name":"hessian_matrix",
...
...
@@ -1776,7 +1777,8 @@
"superNames":[
"section_single_configuration_calculation"
]
},{
},
{
"derived":true,
"description":"If the normalized path is along the default path defined in Setyawan, W. & Curtarolo, S. High-throughput electronic band structure calculations: Challenges and tools. Comput. Mater. Sci. 49, 299",
"dtypeStr":"b",
...
...
@@ -1801,7 +1803,7 @@
]
},
{
"description":"Assignment of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
"description":"Assignement of the cell-dependent (i.e., non atom centered, e.g., planewaves) parts of the basis set, which is defined (type, parameters) in section_basis_set_cell_dependent that is referred to by this metadata.",
"description":"Number of thermal properties values.",
"dtypeStr":"i",
"kindStr":"type_dimension",
...
...
@@ -2285,7 +2288,8 @@
"superNames":[
"section_thermodynamical_properties"
]
},{
},
{
"description":"Gives the number of user defined quantity evaluations along a sequence of frame_sequence_user_quantity frames. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
"dtypeStr":"i",
"kindStr":"type_dimension",
...
...
@@ -2544,16 +2548,18 @@
"superNames":[
"section_sampling_method"
]
},{
"description":"Order up to which the potential energy surface was expanded to in a Taylor expansion",
},
{
"description":"Order upto which the potential energy surface was expanded to in a taylor expansion",
"dtypeStr":"i",
"name":"sampling_method_expansion_order",
"shape":[],
"superNames":[
"section_sampling_method"
]
},{
"description":"The matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed",
},
{
"description":"The matrix that tranforms the unitcell into the suprecell in which the actual calculation is performed",
"dtypeStr":"i",
"name":"SC_matrix",
"shape":[
...
...
@@ -2563,7 +2569,8 @@
"superNames":[
"section_system"
]
},{
},
{
"description":"Contains information on the self-consistent field (SCF) procedure, i.e. the number of SCF iterations (number_of_scf_iterations) or a section_scf_iteration section with detailed information on the SCF procedure of specified quantities.",
"kindStr":"type_abstract_document_content",
"name":"scf_info",
...
...
@@ -2692,7 +2699,7 @@
]
},
{
"description":"Section containing a sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation), evaluated with a sampling method (e.g, molecular dynamics, Monte Carlo, geometry optimization); this might be a subset of the whole trajectory. Information on the method used for the sampling are in a section_sampling_method and information of each frame of the sequence are in a section_single_configuration_calculation.",
"description":"Section collecting some user-defined quantities evaluated along a sequence of frame.",
"kindStr":"type_section",
"name":"section_frame_sequence_user_quantity",
"superNames":[
...
...
@@ -2827,14 +2834,16 @@
"superNames":[
"section_run"
]
},{
},
{
"description":"Thermodynamical properties",
"kindStr":"type_section",
"name":"section_thermodynamical_properties",
"superNames":[
"section_frame_sequence"
]
},{
},
{
"description":"Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.",
"kindStr":"type_section",
"name":"section_XC_functionals",
...
...
@@ -3317,7 +3326,7 @@
"units":"J*K**(-1)"
},
{
"description":"Temperatures at which properties such as the Helmholtz free energy are calculated",
"description":"Temperatures at which properties such as the Helmholz free energy are calculated",
