Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_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: -3.318056 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86386328] Tmp Energy: -3.3180556320981576 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.318056 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86386339] Tmp Energy: -3.3180556320981833 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.318056 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.8638634] Tmp Energy: -3.318055632098195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.318056 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.86386335] Tmp Energy: -3.318055632098179 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.318056 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.86386336] Tmp Energy: -3.3180556320981944 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.863863403967116, 3.741335484133103] Optimization terminated successfully. Current function value: -3.318056 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.86400141 4.67621905] Tmp Energy: -3.3180556795862413 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.863863403967116, 3.9751689518914217] Optimization terminated successfully. Current function value: -3.318056 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.86400139 4.67621909] Tmp Energy: -3.31805567958623 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.863863403967116, 4.209002419649741] Optimization terminated successfully. Current function value: -3.318056 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.8640014 4.67621908] Tmp Energy: -3.3180556795862435 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.863863403967116, 4.44283588740806] Optimization terminated successfully. Current function value: -3.318056 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.86400138 4.67621907] Tmp Energy: -3.3180556795862364 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.863863403967116, 4.6766693551663785] Optimization terminated successfully. Current function value: -3.318056 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.86400137 4.67621899] Tmp Energy: -3.3180556795862284 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.863863403967116, 4.910502822924697] Optimization terminated successfully. Current function value: -3.318056 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.86400141 4.67621911] Tmp Energy: -3.318055679586245 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.863863403967116, 5.144336290683016] Optimization terminated successfully. Current function value: -3.318056 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.86400139 4.67621916] Tmp Energy: -3.318055679586231 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.863863403967116, 5.378169758441335] Optimization terminated successfully. Current function value: -3.318056 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.86400147 4.67621907] Tmp Energy: -3.3180556795862253 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.863863403967116, 5.612003226199654] Optimization terminated successfully. Current function value: -3.318056 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [2.86400142 4.67621892] Tmp Energy: -3.3180556795862346 -------- Lattice Constants: [2.86400141 4.67621911] Energy: -3.318055679586245 Lattice Constants: 2.8640014137986203 4.676219108121536 [ { "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" 2.8640014137986203 "source-unit" "angstrom" } "c" { "source-value" 4.676219108121536 "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" 3.318055679586245 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8640014137986203 "source-unit" "angstrom" } "c" { "source-value" 4.676219108121536 "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" } } ]