Element = Lattice = Model = Element: Cr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_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: -3.917459 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.558919] Tmp Energy: -3.9174585924015863 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.917459 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55891897] Tmp Energy: -3.9174585924015983 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.917459 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.55891894] Tmp Energy: -3.9174585924015783 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.917459 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.558919] Tmp Energy: -3.917458592401592 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.917459 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55891901] Tmp Energy: -3.917458592401583 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5589189708232882, 3.342957744877297] Optimization terminated successfully. Current function value: -3.917459 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.55903797 4.17830894] Tmp Energy: -3.9174587584062186 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5589189708232882, 3.5518926039321275] Optimization terminated successfully. Current function value: -3.917459 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.55903797 4.17830897] Tmp Energy: -3.917458758406211 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5589189708232882, 3.760827462986959] Optimization terminated successfully. Current function value: -3.917459 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.55903797 4.17830897] Tmp Energy: -3.9174587584062146 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5589189708232882, 3.9697623220417895] Optimization terminated successfully. Current function value: -3.917459 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.55903796 4.17830895] Tmp Energy: -3.9174587584062195 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5589189708232882, 4.178697181096621] Optimization terminated successfully. Current function value: -3.917459 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.55903794 4.17830901] Tmp Energy: -3.9174587584062146 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5589189708232882, 4.387632040151452] Optimization terminated successfully. Current function value: -3.917459 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.55903798 4.17830894] Tmp Energy: -3.9174587584062217 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5589189708232882, 4.596566899206284] Optimization terminated successfully. Current function value: -3.917459 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.55903796 4.17830897] Tmp Energy: -3.917458758406217 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5589189708232882, 4.805501758261114] Optimization terminated successfully. Current function value: -3.917459 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.55903799 4.17830898] Tmp Energy: -3.9174587584062266 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5589189708232882, 5.014436617315945] Optimization terminated successfully. Current function value: -3.917459 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.55903797 4.1783089 ] Tmp Energy: -3.9174587584062235 -------- Lattice Constants: [2.55903799 4.17830898] Energy: -3.9174587584062266 Lattice Constants: 2.5590379908538106 4.178308976502075 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.5590379908538106 "source-unit" "angstrom" } "c" { "source-value" 4.178308976502075 "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" 3.9174587584062266 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.5590379908538106 "source-unit" "angstrom" } "c" { "source-value" 4.178308976502075 "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" } } ]