Element = Lattice = Model = Element: Ni Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 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: -4.333808 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.48820736] Tmp Energy: -4.33380777004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.333808 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.48820739] Tmp Energy: -4.33380777004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.333808 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [ 2.48820742] Tmp Energy: -4.33380777004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.333808 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.48820742] Tmp Energy: -4.33380777004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.333808 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.48820739] Tmp Energy: -4.33380777004 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4882073850487361, 3.2505805160502579] Optimization terminated successfully. Current function value: -4.348329 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [ 2.4528814 4.18111915] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4882073850487361, 3.4537417983033984] Optimization terminated successfully. Current function value: -4.348329 Iterations: 75 Function evaluations: 149 Tmp Lattice Constants: [ 2.45288142 4.18111909] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4882073850487361, 3.6569030805565399] Optimization terminated successfully. Current function value: -4.348329 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [ 2.45288145 4.18111906] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4882073850487361, 3.8600643628096805] Optimization terminated successfully. Current function value: -4.348329 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [ 2.45288145 4.18111908] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4882073850487361, 4.0632256450628219] Optimization terminated successfully. Current function value: -4.348329 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [ 2.45288141 4.18111904] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4882073850487361, 4.2663869273159634] Optimization terminated successfully. Current function value: -4.348329 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.45288142 4.18111913] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4882073850487361, 4.4695482095691048] Optimization terminated successfully. Current function value: -4.348329 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 2.45288143 4.18111903] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4882073850487361, 4.6727094918222445] Optimization terminated successfully. Current function value: -4.348329 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.45288144 4.18111913] Tmp Energy: -4.34832852602 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4882073850487361, 4.8758707740753859] Optimization terminated successfully. Current function value: -4.348329 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [ 2.45288141 4.18111909] Tmp Energy: -4.34832852602 -------- Lattice Constants: [ 2.4528814 4.18111915] Energy: -4.34832852602 Lattice Constants: 2.45288140314 4.18111914719 [ { "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" 2.4528814031430528 "source-unit" "angstrom" } "c" { "source-value" 4.1811191471922218 "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" 4.348328526022855 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4528814031430528 "source-unit" "angstrom" } "c" { "source-value" 4.1811191471922218 "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" } } ]