Element = Lattice = Model = Element: Ca Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_002 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -1.856166 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.93140037] Tmp Energy: -1.8561656556633712 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.856166 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.93140047] Tmp Energy: -1.8561656556633779 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.856166 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.93140043] Tmp Energy: -1.8561656556633792 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.856166 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.93140036] Tmp Energy: -1.856165655663375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.856166 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [3.93140037] Tmp Energy: -1.8561656556633752 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9314004331827164, 5.135960019122351] Optimization terminated successfully. Current function value: -1.856166 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.93103477 6.42114218] Tmp Energy: -1.856165866321292 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9314004331827164, 5.456957520317498] Optimization terminated successfully. Current function value: -1.856166 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.93103481 6.42114237] Tmp Energy: -1.8561658663212945 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9314004331827164, 5.7779550215126445] Optimization terminated successfully. Current function value: -1.856166 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.93103477 6.42114219] Tmp Energy: -1.8561658663212919 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9314004331827164, 6.098952522707791] Optimization terminated successfully. Current function value: -1.856166 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [3.93103479 6.42114217] Tmp Energy: -1.8561658663212963 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9314004331827164, 6.419950023902938] Optimization terminated successfully. Current function value: -1.856166 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.93103476 6.42114206] Tmp Energy: -1.8561658663212848 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9314004331827164, 6.740947525098085] Optimization terminated successfully. Current function value: -1.856166 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.9310348 6.42114227] Tmp Energy: -1.8561658663212928 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9314004331827164, 7.061945026293233] Optimization terminated successfully. Current function value: -1.856166 Iterations: 76 Function evaluations: 169 Tmp Lattice Constants: [3.93103476 6.42114231] Tmp Energy: -1.8561658663212963 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9314004331827164, 7.382942527488378] Optimization terminated successfully. Current function value: -1.856166 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.93103473 6.42114213] Tmp Energy: -1.856165866321295 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9314004331827164, 7.703940028683526] Optimization terminated successfully. Current function value: -1.856166 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.93103477 6.42114215] Tmp Energy: -1.8561658663212923 -------- Lattice Constants: [3.93103479 6.42114217] Energy: -1.8561658663212963 Lattice Constants: 3.9310347908012773 6.4211421673037865 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.9310347908012773 "source-unit" "angstrom" } "c" { "source-value" 6.4211421673037865 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 1.8561658663212963 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.9310347908012773 "source-unit" "angstrom" } "c" { "source-value" 6.4211421673037865 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]