Element = Lattice = Model = Element: Co Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_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: -2.247415 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 2.87040775] Tmp Energy: -2.24741534644 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.247415 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.87040775] Tmp Energy: -2.24741534644 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.247415 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.87040774] Tmp Energy: -2.24741534644 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.247415 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [ 2.87040775] Tmp Energy: -2.24741534644 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.247415 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.87040776] Tmp Energy: -2.24741534644 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8704077491303908, 3.7498849808534622] Optimization terminated successfully. Current function value: -2.249461 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [ 2.85447145 4.72247169] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8704077491303908, 3.9842527921568034] Optimization terminated successfully. Current function value: -2.249461 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 2.85447144 4.72247176] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8704077491303908, 4.2186206034601454] Optimization terminated successfully. Current function value: -2.249461 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 2.85447144 4.72247172] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8704077491303908, 4.4529884147634862] Optimization terminated successfully. Current function value: -2.249461 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [ 2.85447143 4.72247174] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8704077491303908, 4.6873562260668278] Optimization terminated successfully. Current function value: -2.249461 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [ 2.85447145 4.72247171] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8704077491303908, 4.9217240373701694] Optimization terminated successfully. Current function value: -2.249461 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 2.85447144 4.72247171] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8704077491303908, 5.156091848673511] Optimization terminated successfully. Current function value: -2.249461 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.85447144 4.72247171] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8704077491303908, 5.3904596599768517] Optimization terminated successfully. Current function value: -2.249461 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [ 2.85447144 4.72247173] Tmp Energy: -2.24946057308 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8704077491303908, 5.6248274712801933] Optimization terminated successfully. Current function value: -2.249461 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 2.85447144 4.72247172] Tmp Energy: -2.24946057308 -------- Lattice Constants: [ 2.85447144 4.72247172] Energy: -2.24946057308 Lattice Constants: 2.85447144 4.72247172019 [ { "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" 2.8544714399998172 "source-unit" "angstrom" } "c" { "source-value" 4.722471720189775 "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" 2.2494605730825334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.8544714399998172 "source-unit" "angstrom" } "c" { "source-value" 4.722471720189775 "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" } } ]