Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005 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: -4.454665 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.49396005] Tmp Energy: -4.454665315845106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.454665 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.49396005] Tmp Energy: -4.454665315845103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.454665 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.49396006] Tmp Energy: -4.454665315845105 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.454665 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49396006] Tmp Energy: -4.454665315845103 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.454665 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49396005] Tmp Energy: -4.4546653158451015 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4939600456506024, 3.258095760390516] Optimization terminated successfully. Current function value: -4.454829 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.48963579 4.08814325] Tmp Energy: -4.454828793891234 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4939600456506024, 3.4617267454149228] Optimization terminated successfully. Current function value: -4.454829 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.4896358 4.08814317] Tmp Energy: -4.45482879389124 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4939600456506024, 3.66535773043933] Optimization terminated successfully. Current function value: -4.454829 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.4896358 4.08814319] Tmp Energy: -4.454828793891235 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4939600456506024, 3.868988715463737] Optimization terminated successfully. Current function value: -4.454829 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.48963578 4.08814323] Tmp Energy: -4.454828793891229 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4939600456506024, 4.072619700488144] Optimization terminated successfully. Current function value: -4.454829 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.48963579 4.08814328] Tmp Energy: -4.454828793891237 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4939600456506024, 4.276250685512552] Optimization terminated successfully. Current function value: -4.454829 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.48963581 4.08814321] Tmp Energy: -4.454828793891237 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4939600456506024, 4.479881670536959] Optimization terminated successfully. Current function value: -4.454829 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.4896358 4.08814321] Tmp Energy: -4.454828793891243 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4939600456506024, 4.6835126555613655] Optimization terminated successfully. Current function value: -4.454829 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.4896358 4.08814325] Tmp Energy: -4.454828793891233 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4939600456506024, 4.887143640585773] Optimization terminated successfully. Current function value: -4.454829 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.48963583 4.08814308] Tmp Energy: -4.454828793891233 -------- Lattice Constants: [2.4896358 4.08814321] Energy: -4.454828793891243 Lattice Constants: 2.489635803781979 4.088143206338665 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.489635803781979 "source-unit" "angstrom" } "c" { "source-value" 4.088143206338665 "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" 4.454828793891243 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.489635803781979 "source-unit" "angstrom" } "c" { "source-value" 4.088143206338665 "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" } } ]