Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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: -4.399647 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.51871972] Tmp Energy: -4.399647222929192 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.399647 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.51871973] Tmp Energy: -4.3996472229291905 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.399647 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.51871972] Tmp Energy: -4.399647222929193 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.399647 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.51871972] Tmp Energy: -4.399647222929193 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.399647 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.51871972] Tmp Energy: -4.399647222929192 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5187197169288993, 3.2904416595003143] Optimization terminated successfully. Current function value: -4.399647 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.5187197 4.11305203] Tmp Energy: -4.3996472229291905 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5187197169288993, 3.4960942632190837] Optimization terminated successfully. Current function value: -4.399647 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.51871971 4.11305213] Tmp Energy: -4.399647222929191 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5187197169288993, 3.7017468669378535] Optimization terminated successfully. Current function value: -4.399647 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.51871971 4.11305217] Tmp Energy: -4.399647222929189 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5187197169288993, 3.907399470656623] Optimization terminated successfully. Current function value: -4.399647 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.51871972 4.11305205] Tmp Energy: -4.399647222929191 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5187197169288993, 4.113052074375393] Optimization terminated successfully. Current function value: -4.399647 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.51871972 4.11305207] Tmp Energy: -4.399647222929191 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5187197169288993, 4.3187046780941625] Optimization terminated successfully. Current function value: -4.399647 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.51871973 4.11305211] Tmp Energy: -4.3996472229291905 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5187197169288993, 4.524357281812932] Optimization terminated successfully. Current function value: -4.399647 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.51871973 4.11305206] Tmp Energy: -4.399647222929191 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5187197169288993, 4.730009885531701] Optimization terminated successfully. Current function value: -4.399647 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.51871972 4.11305207] Tmp Energy: -4.399647222929193 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5187197169288993, 4.935662489250471] Optimization terminated successfully. Current function value: -4.399647 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.51871972 4.11305209] Tmp Energy: -4.3996472229291905 -------- Lattice Constants: [2.51871972 4.11305207] Energy: -4.399647222929193 Lattice Constants: 2.518719721990592 4.113052067051749 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.518719721990592 "source-unit" "angstrom" } "c" { "source-value" 4.113052067051749 "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" 4.399647222929193 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.518719721990592 "source-unit" "angstrom" } "c" { "source-value" 4.113052067051749 "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" } } ]