Element = Lattice = Model = Element: Sm Lattice: hcp Model: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 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: -4.815234 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.64740642] Tmp Energy: -4.815234005173541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.815234 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.64740644] Tmp Energy: -4.8152340051735525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.815234 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [3.64740633] Tmp Energy: -4.815234005173534 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.815234 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.64740644] Tmp Energy: -4.8152340051735445 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.815234 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.64740645] Tmp Energy: -4.815234005173557 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.647406452894212, 4.764951836866959] Optimization terminated successfully. Current function value: -4.827292 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.69985235 5.66233147] Tmp Energy: -4.827291631988484 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.647406452894212, 5.0627613266711435] Optimization terminated successfully. Current function value: -4.827292 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.69985232 5.66233155] Tmp Energy: -4.827291631988482 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.647406452894212, 5.360570816475329] Optimization terminated successfully. Current function value: -4.827292 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.6998522 5.66233164] Tmp Energy: -4.827291631988497 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.647406452894212, 5.658380306279514] Optimization terminated successfully. Current function value: -4.827292 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.69985229 5.66233139] Tmp Energy: -4.827291631988494 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.647406452894212, 5.956189796083699] Optimization terminated successfully. Current function value: -4.827292 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.69985226 5.66233135] Tmp Energy: -4.827291631988496 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.647406452894212, 6.2539992858878835] Optimization terminated successfully. Current function value: -4.827292 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.69985223 5.66233142] Tmp Energy: -4.827291631988484 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.647406452894212, 6.551808775692069] Optimization terminated successfully. Current function value: -4.827292 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [3.69985228 5.66233164] Tmp Energy: -4.827291631988491 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.647406452894212, 6.849618265496253] Optimization terminated successfully. Current function value: -4.827292 Iterations: 68 Function evaluations: 154 Tmp Lattice Constants: [3.69985226 5.66233168] Tmp Energy: -4.827291631988503 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.647406452894212, 7.147427755300439] Optimization terminated successfully. Current function value: -4.827292 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.69985228 5.66233149] Tmp Energy: -4.827291631988491 -------- Lattice Constants: [3.69985226 5.66233168] Energy: -4.827291631988503 Lattice Constants: 3.6998522598478947 5.662331681575692 [ { "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" [ "Sm" "Sm" ] } "a" { "source-value" 3.6998522598478947 "source-unit" "angstrom" } "c" { "source-value" 5.662331681575692 "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" 4.827291631988503 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sm" "Sm" ] } "a" { "source-value" 3.6998522598478947 "source-unit" "angstrom" } "c" { "source-value" 5.662331681575692 "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" } } ]