Element = Lattice = Model = Element: Os 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: -35.494426 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.8010024] Tmp Energy: -35.49442581299881 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -35.494426 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [2.80100239] Tmp Energy: -35.494425812999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -35.494426 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.80100239] Tmp Energy: -35.49442581299894 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -35.494426 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.80100239] Tmp Energy: -35.49442581299893 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -35.494426 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.80100238] Tmp Energy: -35.49442581299879 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.801002393383533, 3.6592142037888515] Optimization terminated successfully. Current function value: -35.494426 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.8009838 4.57407853] Tmp Energy: -35.494425874143765 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.801002393383533, 3.8879150915256546] Optimization terminated successfully. Current function value: -35.494426 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.80098378 4.57407863] Tmp Energy: -35.494425874143786 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.801002393383533, 4.116615979262458] Optimization terminated successfully. Current function value: -35.494426 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.80098377 4.5740786 ] Tmp Energy: -35.49442587414388 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.801002393383533, 4.345316866999261] Optimization terminated successfully. Current function value: -35.494426 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.80098374 4.57407856] Tmp Energy: -35.49442587414384 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.801002393383533, 4.574017754736064] Optimization terminated successfully. Current function value: -35.494426 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.80098376 4.57407861] Tmp Energy: -35.49442587414388 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.801002393383533, 4.802718642472867] Optimization terminated successfully. Current function value: -35.494426 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [2.80098376 4.57407853] Tmp Energy: -35.49442587414389 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.801002393383533, 5.031419530209671] Optimization terminated successfully. Current function value: -35.494426 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.80098378 4.57407858] Tmp Energy: -35.49442587414392 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.801002393383533, 5.260120417946474] Optimization terminated successfully. Current function value: -35.494426 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.80098375 4.57407858] Tmp Energy: -35.494425874143936 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.801002393383533, 5.488821305683277] Optimization terminated successfully. Current function value: -35.494426 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.80098375 4.57407859] Tmp Energy: -35.49442587414386 -------- Lattice Constants: [2.80098375 4.57407858] Energy: -35.494425874143936 Lattice Constants: 2.800983749717984 4.574078579600894 [ { "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" [ "Os" "Os" ] } "a" { "source-value" 2.800983749717984 "source-unit" "angstrom" } "c" { "source-value" 4.574078579600894 "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" 35.494425874143936 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Os" "Os" ] } "a" { "source-value" 2.800983749717984 "source-unit" "angstrom" } "c" { "source-value" 4.574078579600894 "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" } } ]