Element = Lattice = Model = Element: Ho Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -5.746140 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.7346662] Tmp Energy: -5.746140485194444 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.746140 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [3.73466621] Tmp Energy: -5.746140485194419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.746140 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.73466623] Tmp Energy: -5.746140485194425 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.746140 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.73466623] Tmp Energy: -5.746140485194431 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.746140 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.7346662] Tmp Energy: -5.746140485194448 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7346662022173422, 4.878947496026873] Optimization terminated successfully. Current function value: -5.746140 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.7346414 6.09876549] Tmp Energy: -5.746140495093113 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7346662022173422, 5.183881714528552] Optimization terminated successfully. Current function value: -5.746140 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.73464138 6.09876545] Tmp Energy: -5.746140495093129 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7346662022173422, 5.4888159330302315] Optimization terminated successfully. Current function value: -5.746140 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.73464133 6.09876544] Tmp Energy: -5.746140495093105 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7346662022173422, 5.793750151531911] Optimization terminated successfully. Current function value: -5.746140 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.73464132 6.09876556] Tmp Energy: -5.746140495093093 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7346662022173422, 6.098684370033591] Optimization terminated successfully. Current function value: -5.746140 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.73464136 6.09876552] Tmp Energy: -5.746140495093131 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7346662022173422, 6.403618588535271] Optimization terminated successfully. Current function value: -5.746140 Iterations: 80 Function evaluations: 161 Tmp Lattice Constants: [3.73464135 6.09876552] Tmp Energy: -5.746140495093113 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7346662022173422, 6.70855280703695] Optimization terminated successfully. Current function value: -5.746140 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.73464136 6.09876559] Tmp Energy: -5.746140495093122 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7346662022173422, 7.013487025538629] Optimization terminated successfully. Current function value: -5.746140 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.73464137 6.09876553] Tmp Energy: -5.746140495093127 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7346662022173422, 7.318421244040309] Optimization terminated successfully. Current function value: -5.746140 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [3.73464137 6.09876549] Tmp Energy: -5.746140495093119 -------- Lattice Constants: [3.73464136 6.09876552] Energy: -5.746140495093131 Lattice Constants: 3.7346413614367187 6.098765519426369 [ { "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" [ "Ho" "Ho" ] } "a" { "source-value" 3.7346413614367187 "source-unit" "angstrom" } "c" { "source-value" 6.098765519426369 "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" 5.746140495093131 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ho" "Ho" ] } "a" { "source-value" 3.7346413614367187 "source-unit" "angstrom" } "c" { "source-value" 6.098765519426369 "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" } } ]