Element = Lattice = Model = Element: Th Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -17.854087 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.06840262] Tmp Energy: -17.854087066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.854087 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.0684026] Tmp Energy: -17.854087066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.854087 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.06840262] Tmp Energy: -17.854087066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.854087 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.06840262] Tmp Energy: -17.854087066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.854087 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.06840261] Tmp Energy: -17.854087066 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.068402613699438, 5.314938918276824] Optimization terminated successfully. Current function value: -18.139830 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.98731417 6.85807036] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.068402613699438, 5.6471226006691255] Optimization terminated successfully. Current function value: -18.139830 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [3.98731418 6.85807033] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.068402613699438, 5.979306283061427] Optimization terminated successfully. Current function value: -18.139830 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.98731419 6.85807038] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.068402613699438, 6.311489965453728] Optimization terminated successfully. Current function value: -18.139830 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.98731416 6.8580704 ] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.068402613699438, 6.64367364784603] Optimization terminated successfully. Current function value: -18.139830 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.98731423 6.85807036] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.068402613699438, 6.975857330238331] Optimization terminated successfully. Current function value: -18.139830 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [3.98731422 6.85807035] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.068402613699438, 7.308041012630634] Optimization terminated successfully. Current function value: -18.139830 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.98731417 6.85807049] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.068402613699438, 7.640224695022933] Optimization terminated successfully. Current function value: -18.139830 Iterations: 70 Function evaluations: 157 Tmp Lattice Constants: [3.98731423 6.85807035] Tmp Energy: -18.1398298956 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.068402613699438, 7.972408377415236] Optimization terminated successfully. Current function value: -18.139830 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.98731417 6.85807023] Tmp Energy: -18.1398298956 -------- Lattice Constants: [3.98731423 6.85807035] Energy: -18.1398298956 Lattice Constants: 3.98731422787 6.85807034644 [ { "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" [ "Th" "Th" ] } "a" { "source-value" 3.9873142278723446 "source-unit" "angstrom" } "c" { "source-value" 6.858070346439495 "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" 18.13982989558969 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Th" "Th" ] } "a" { "source-value" 3.9873142278723446 "source-unit" "angstrom" } "c" { "source-value" 6.858070346439495 "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" } } ]