Element = Lattice = Model = Element: Al 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: -3.349171 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.87055402] Tmp Energy: -3.3491705581810494 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.349171 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.870554] Tmp Energy: -3.3491705581810396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.349171 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.87055409] Tmp Energy: -3.3491705581810503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.349171 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.87055408] Tmp Energy: -3.3491705581810423 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.349171 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.87055409] Tmp Energy: -3.3491705581810494 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8705540895462036, 3.750076159172123] Optimization terminated successfully. Current function value: -3.354238 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.83555889 4.86801158] Tmp Energy: -3.3542378567699878 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8705540895462036, 3.9844559191203803] Optimization terminated successfully. Current function value: -3.354238 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.83555891 4.86801143] Tmp Energy: -3.354237856769981 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8705540895462036, 4.218835679068638] Optimization terminated successfully. Current function value: -3.354238 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.83555891 4.86801156] Tmp Energy: -3.354237856769987 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8705540895462036, 4.453215439016896] Optimization terminated successfully. Current function value: -3.354238 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.83555893 4.86801162] Tmp Energy: -3.3542378567699864 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8705540895462036, 4.687595198965154] Optimization terminated successfully. Current function value: -3.354238 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.83555893 4.86801161] Tmp Energy: -3.3542378567699846 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8705540895462036, 4.921974958913411] Optimization terminated successfully. Current function value: -3.354238 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.83555889 4.86801155] Tmp Energy: -3.354237856769985 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8705540895462036, 5.156354718861669] Optimization terminated successfully. Current function value: -3.354238 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.83555893 4.86801155] Tmp Energy: -3.354237856769983 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8705540895462036, 5.390734478809926] Optimization terminated successfully. Current function value: -3.354238 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.83555891 4.86801153] Tmp Energy: -3.354237856769984 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8705540895462036, 5.625114238758184] Optimization terminated successfully. Current function value: -3.354238 Iterations: 78 Function evaluations: 155 Tmp Lattice Constants: [2.83555891 4.86801163] Tmp Energy: -3.354237856769983 -------- Lattice Constants: [2.83555889 4.86801158] Energy: -3.3542378567699878 Lattice Constants: 2.8355588913070786 4.868011584456286 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8355588913070786 "source-unit" "angstrom" } "c" { "source-value" 4.868011584456286 "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" 3.3542378567699878 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8355588913070786 "source-unit" "angstrom" } "c" { "source-value" 4.868011584456286 "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" } } ]