Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 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: -6.247153 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.2236146] Tmp Energy: -6.24715316438244 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.247153 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [3.22361462] Tmp Energy: -6.247153164382449 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.247153 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.22361463] Tmp Energy: -6.247153164382442 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.247153 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.22361464] Tmp Energy: -6.247153164382441 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.247153 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [3.22361464] Tmp Energy: -6.24715316438244 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2236146190669386, 4.211312503514863] Optimization terminated successfully. Current function value: -6.249936 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.24886405 5.18248334] Tmp Energy: -6.249936004401664 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2236146190669386, 4.474519534984542] Optimization terminated successfully. Current function value: -6.249936 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.248864 5.18248348] Tmp Energy: -6.249936004401656 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2236146190669386, 4.737726566454221] Optimization terminated successfully. Current function value: -6.249936 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.24886404 5.18248337] Tmp Energy: -6.2499360044016585 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2236146190669386, 5.0009335979239] Optimization terminated successfully. Current function value: -6.249936 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [3.24886408 5.1824834 ] Tmp Energy: -6.24993600440165 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2236146190669386, 5.264140629393578] Optimization terminated successfully. Current function value: -6.249936 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.24886405 5.18248337] Tmp Energy: -6.249936004401656 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2236146190669386, 5.527347660863257] Optimization terminated successfully. Current function value: -6.249936 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.24886403 5.18248342] Tmp Energy: -6.249936004401657 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2236146190669386, 5.790554692332937] Optimization terminated successfully. Current function value: -6.249936 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.24886403 5.18248344] Tmp Energy: -6.249936004401659 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2236146190669386, 6.053761723802615] Optimization terminated successfully. Current function value: -6.249936 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.24886406 5.18248333] Tmp Energy: -6.249936004401654 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2236146190669386, 6.316968755272294] Optimization terminated successfully. Current function value: -6.249936 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.24886404 5.18248336] Tmp Energy: -6.2499360044016585 -------- Lattice Constants: [3.24886405 5.18248334] Energy: -6.249936004401664 Lattice Constants: 3.2488640548324 5.182483343803547 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.2488640548324 "source-unit" "angstrom" } "c" { "source-value" 5.182483343803547 "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" 6.249936004401664 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.2488640548324 "source-unit" "angstrom" } "c" { "source-value" 5.182483343803547 "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" } } ]