Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 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: -3.705243 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.92145999] Tmp Energy: -3.705243471958486 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.705243 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.92145999] Tmp Energy: -3.7052434719584806 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.705243 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.92145997] Tmp Energy: -3.70524347195848 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.705243 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.92145997] Tmp Energy: -3.705243471958486 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.705243 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.92145996] Tmp Energy: -3.70524347195848 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.921459990739825, 3.8165793500099414] Optimization terminated successfully. Current function value: -3.705249 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.92295231 4.76584931] Tmp Energy: -3.7052493447329367 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.921459990739825, 4.055115559385563] Optimization terminated successfully. Current function value: -3.705249 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.92295229 4.76584941] Tmp Energy: -3.7052493447329358 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.921459990739825, 4.293651768761184] Optimization terminated successfully. Current function value: -3.705249 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.92295229 4.76584942] Tmp Energy: -3.7052493447329344 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.921459990739825, 4.532187978136805] Optimization terminated successfully. Current function value: -3.705249 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.92295227 4.76584939] Tmp Energy: -3.7052493447329327 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.921459990739825, 4.770724187512426] Optimization terminated successfully. Current function value: -3.705249 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.92295233 4.76584931] Tmp Energy: -3.705249344732937 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.921459990739825, 5.009260396888048] Optimization terminated successfully. Current function value: -3.705249 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.92295232 4.76584934] Tmp Energy: -3.7052493447329367 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.921459990739825, 5.24779660626367] Optimization terminated successfully. Current function value: -3.705249 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.92295229 4.76584951] Tmp Energy: -3.7052493447329287 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.921459990739825, 5.48633281563929] Optimization terminated successfully. Current function value: -3.705249 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.92295231 4.76584932] Tmp Energy: -3.705249344732933 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.921459990739825, 5.724869025014912] Optimization terminated successfully. Current function value: -3.705249 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.92295232 4.7658493 ] Tmp Energy: -3.705249344732934 -------- Lattice Constants: [2.92295233 4.76584931] Energy: -3.705249344732937 Lattice Constants: 2.9229523349560758 4.765849311511878 [ { "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" 2.9229523349560758 "source-unit" "angstrom" } "c" { "source-value" 4.765849311511878 "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" 3.705249344732937 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.9229523349560758 "source-unit" "angstrom" } "c" { "source-value" 4.765849311511878 "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" } } ]