Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_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: -4.389694 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50293544] Tmp Energy: -4.389693628716839 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.389694 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.50293545] Tmp Energy: -4.389693628716824 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.389694 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.50293543] Tmp Energy: -4.389693628716829 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.389694 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.50293544] Tmp Energy: -4.389693628716832 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.389694 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.50293544] Tmp Energy: -4.389693628716832 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5029354363679905, 3.2698211617236965] Optimization terminated successfully. Current function value: -4.389932 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.50786563 4.07067912] Tmp Energy: -4.38993232569768 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5029354363679905, 3.474184984331427] Optimization terminated successfully. Current function value: -4.389932 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.5078656 4.07067918] Tmp Energy: -4.389932325697683 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5029354363679905, 3.6785488069391588] Optimization terminated successfully. Current function value: -4.389932 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.50786562 4.07067912] Tmp Energy: -4.389932325697685 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5029354363679905, 3.8829126295468894] Optimization terminated successfully. Current function value: -4.389932 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.5078656 4.07067918] Tmp Energy: -4.389932325697687 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5029354363679905, 4.0872764521546205] Optimization terminated successfully. Current function value: -4.389932 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [2.50786561 4.07067915] Tmp Energy: -4.38993232569768 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5029354363679905, 4.291640274762352] Optimization terminated successfully. Current function value: -4.389932 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.50786562 4.07067911] Tmp Energy: -4.389932325697685 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5029354363679905, 4.496004097370083] Optimization terminated successfully. Current function value: -4.389932 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.50786561 4.07067911] Tmp Energy: -4.389932325697685 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5029354363679905, 4.700367919977813] Optimization terminated successfully. Current function value: -4.389932 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.50786558 4.07067917] Tmp Energy: -4.389932325697679 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5029354363679905, 4.904731742585544] Optimization terminated successfully. Current function value: -4.389932 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.50786563 4.07067911] Tmp Energy: -4.3899323256976865 -------- Lattice Constants: [2.5078656 4.07067918] Energy: -4.389932325697687 Lattice Constants: 2.5078656017345065 4.0706791804591145 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.5078656017345065 "source-unit" "angstrom" } "c" { "source-value" 4.0706791804591145 "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" 4.389932325697687 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.5078656017345065 "source-unit" "angstrom" } "c" { "source-value" 4.0706791804591145 "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" } } ]