Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 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: -4.286585 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.50412068] Tmp Energy: -4.28658523739 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.286585 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.50412067] Tmp Energy: -4.28658523739 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.286585 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.50412076] Tmp Energy: -4.28658523739 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.286585 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.50412076] Tmp Energy: -4.28658523739 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.286585 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.50412074] Tmp Energy: -4.28658523739 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5041207596659647, 3.2713696615958407] Optimization terminated successfully. Current function value: -4.292246 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.47823586 4.17779904] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5041207596659647, 3.4758302654455804] Optimization terminated successfully. Current function value: -4.292246 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [2.47823588 4.17779884] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5041207596659647, 3.6802908692953205] Optimization terminated successfully. Current function value: -4.292246 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.47823586 4.17779877] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5041207596659647, 3.8847514731450605] Optimization terminated successfully. Current function value: -4.292246 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.47823586 4.17779884] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5041207596659647, 4.089212076994801] Optimization terminated successfully. Current function value: -4.292246 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.4782359 4.17779883] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5041207596659647, 4.293672680844541] Optimization terminated successfully. Current function value: -4.292246 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.47823582 4.17779892] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5041207596659647, 4.498133284694281] Optimization terminated successfully. Current function value: -4.292246 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.47823585 4.17779881] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5041207596659647, 4.70259388854402] Optimization terminated successfully. Current function value: -4.292246 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.47823587 4.17779862] Tmp Energy: -4.29224569688 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5041207596659647, 4.907054492393761] Optimization terminated successfully. Current function value: -4.292246 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.47823584 4.17779886] Tmp Energy: -4.29224569688 -------- Lattice Constants: [2.47823586 4.17779884] Energy: -4.29224569688 Lattice Constants: 2.47823586062 4.17779883731 [ { "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" 2.478235860624989 "source-unit" "angstrom" } "c" { "source-value" 4.177798837307778 "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" 4.292245696878081 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.478235860624989 "source-unit" "angstrom" } "c" { "source-value" 4.177798837307778 "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" } } ]