Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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: -4.427059 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49086848] Tmp Energy: -4.4270594854672085 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.427059 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49086849] Tmp Energy: -4.427059485467208 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.427059 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.49086852] Tmp Energy: -4.4270594854672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.427059 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.4908685] Tmp Energy: -4.427059485467213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.427059 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.49086848] Tmp Energy: -4.427059485467211 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.490868502110242, 3.2540569848217267] Optimization terminated successfully. Current function value: -4.427868 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.48188852 4.10480906] Tmp Energy: -4.4278682712742 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.490868502110242, 3.4574355463730844] Optimization terminated successfully. Current function value: -4.427868 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.48188856 4.10480898] Tmp Energy: -4.427868271274188 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.490868502110242, 3.6608141079244425] Optimization terminated successfully. Current function value: -4.427868 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.48188854 4.104809 ] Tmp Energy: -4.427868271274199 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.490868502110242, 3.8641926694758] Optimization terminated successfully. Current function value: -4.427868 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.48188851 4.10480907] Tmp Energy: -4.427868271274201 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.490868502110242, 4.067571231027158] Optimization terminated successfully. Current function value: -4.427868 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.48188853 4.10480906] Tmp Energy: -4.427868271274191 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.490868502110242, 4.2709497925785165] Optimization terminated successfully. Current function value: -4.427868 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.48188854 4.10480895] Tmp Energy: -4.42786827127419 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.490868502110242, 4.474328354129875] Optimization terminated successfully. Current function value: -4.427868 Iterations: 63 Function evaluations: 143 Tmp Lattice Constants: [2.48188854 4.10480913] Tmp Energy: -4.427868271274187 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.490868502110242, 4.677706915681232] Optimization terminated successfully. Current function value: -4.427868 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.48188852 4.10480904] Tmp Energy: -4.427868271274198 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.490868502110242, 4.88108547723259] Optimization terminated successfully. Current function value: -4.427868 Iterations: 84 Function evaluations: 171 Tmp Lattice Constants: [2.48188851 4.10480909] Tmp Energy: -4.427868271274199 -------- Lattice Constants: [2.48188851 4.10480907] Energy: -4.427868271274201 Lattice Constants: 2.481888513402159 4.104809066775596 [ { "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" 2.481888513402159 "source-unit" "angstrom" } "c" { "source-value" 4.104809066775596 "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" 4.427868271274201 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.481888513402159 "source-unit" "angstrom" } "c" { "source-value" 4.104809066775596 "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" } } ]