Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_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: -4.352550 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.49463501] Tmp Energy: -4.352550023664986 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.352550 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.4946351] Tmp Energy: -4.352550023664973 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.352550 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.49463507] Tmp Energy: -4.3525500236649926 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.352550 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [2.49463506] Tmp Energy: -4.352550023665017 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.352550 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.49463503] Tmp Energy: -4.35255002366498 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.494635061663575, 3.2589775976171773] Optimization terminated successfully. Current function value: -4.353372 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.48588637 4.12041613] Tmp Energy: -4.35337239015354 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.494635061663575, 3.4626636974682508] Optimization terminated successfully. Current function value: -4.353372 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.48588633 4.12041601] Tmp Energy: -4.353372390153507 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.494635061663575, 3.6663497973193246] Optimization terminated successfully. Current function value: -4.353372 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.48588631 4.1204159 ] Tmp Energy: -4.3533723901534795 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.494635061663575, 3.8700358971703976] Optimization terminated successfully. Current function value: -4.353372 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.48588636 4.12041615] Tmp Energy: -4.353372390153513 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.494635061663575, 4.0737219970214715] Optimization terminated successfully. Current function value: -4.353372 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.48588639 4.12041615] Tmp Energy: -4.3533723901535195 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.494635061663575, 4.277408096872545] Optimization terminated successfully. Current function value: -4.353372 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.48588636 4.12041616] Tmp Energy: -4.353372390153522 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.494635061663575, 4.481094196723619] Optimization terminated successfully. Current function value: -4.353372 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.48588636 4.12041626] Tmp Energy: -4.353372390153515 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.494635061663575, 4.684780296574692] Optimization terminated successfully. Current function value: -4.353372 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.48588644 4.1204161 ] Tmp Energy: -4.353372390153492 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.494635061663575, 4.888466396425765] Optimization terminated successfully. Current function value: -4.353372 Iterations: 81 Function evaluations: 169 Tmp Lattice Constants: [2.48588637 4.12041617] Tmp Energy: -4.353372390153523 -------- Lattice Constants: [2.48588637 4.12041613] Energy: -4.35337239015354 Lattice Constants: 2.4858863661292823 4.120416126897352 [ { "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" 2.4858863661292823 "source-unit" "angstrom" } "c" { "source-value" 4.120416126897352 "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" 4.35337239015354 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4858863661292823 "source-unit" "angstrom" } "c" { "source-value" 4.120416126897352 "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" } } ]