Element = Lattice = Model = Element: Am Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.221962 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.50125572] Tmp Energy: -3.2219623578547614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.221962 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.50125568] Tmp Energy: -3.221962357854751 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.221962 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.50125572] Tmp Energy: -3.2219623578547547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.221962 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [3.50125577] Tmp Energy: -3.2219623578547374 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.221962 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.50125572] Tmp Energy: -3.2219623578547503 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5012557209469404, 4.574021320170908] Optimization terminated successfully. Current function value: -3.221962 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.50123239 5.71760265] Tmp Energy: -3.2219623634051158 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5012557209469404, 4.859897652681589] Optimization terminated successfully. Current function value: -3.221962 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.50123245 5.71760272] Tmp Energy: -3.221962363405124 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5012557209469404, 5.145773985192271] Optimization terminated successfully. Current function value: -3.221962 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.5012324 5.71760265] Tmp Energy: -3.221962363405123 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5012557209469404, 5.431650317702952] Optimization terminated successfully. Current function value: -3.221962 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.50123239 5.71760264] Tmp Energy: -3.22196236340512 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5012557209469404, 5.717526650213634] Optimization terminated successfully. Current function value: -3.221962 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.50123241 5.71760277] Tmp Energy: -3.2219623634051198 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5012557209469404, 6.0034029827243165] Optimization terminated successfully. Current function value: -3.221962 Iterations: 81 Function evaluations: 163 Tmp Lattice Constants: [3.50123246 5.71760264] Tmp Energy: -3.2219623634051215 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5012557209469404, 6.289279315234999] Optimization terminated successfully. Current function value: -3.221962 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.50123241 5.7176027 ] Tmp Energy: -3.2219623634051344 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5012557209469404, 6.575155647745679] Optimization terminated successfully. Current function value: -3.221962 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.50123242 5.71760274] Tmp Energy: -3.2219623634051264 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5012557209469404, 6.861031980256361] Optimization terminated successfully. Current function value: -3.221962 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.50123242 5.71760263] Tmp Energy: -3.2219623634051384 -------- Lattice Constants: [3.50123242 5.71760263] Energy: -3.2219623634051384 Lattice Constants: 3.501232418646959 5.717602625775417 [ { "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" [ "Am" "Am" ] } "a" { "source-value" 3.501232418646959 "source-unit" "angstrom" } "c" { "source-value" 5.717602625775417 "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" 3.2219623634051384 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Am" "Am" ] } "a" { "source-value" 3.501232418646959 "source-unit" "angstrom" } "c" { "source-value" 5.717602625775417 "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" } } ]