Element = Lattice = Model = Element: Xe Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -0.184386 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.76493985] Tmp Energy: -0.184386126234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.184386 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.76493985] Tmp Energy: -0.184386126234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.184386 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.76493982] Tmp Energy: -0.184386126234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.184386 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.76493985] Tmp Energy: -0.184386126234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.184386 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.76493985] Tmp Energy: -0.184386126234 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.76493984758854, 3.612102291242993] Optimization terminated successfully. Current function value: -0.187337 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [2.70983108 4.66083462] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.76493984758854, 3.83785868444568] Optimization terminated successfully. Current function value: -0.187337 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [2.70983108 4.66083464] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.76493984758854, 4.063615077648367] Optimization terminated successfully. Current function value: -0.187337 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.70983109 4.66083465] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.76493984758854, 4.289371470851054] Optimization terminated successfully. Current function value: -0.187337 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.7098311 4.66083466] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.76493984758854, 4.515127864053741] Optimization terminated successfully. Current function value: -0.187337 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.70983108 4.66083461] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.76493984758854, 4.740884257256428] Optimization terminated successfully. Current function value: -0.187337 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.70983108 4.66083465] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.76493984758854, 4.966640650459116] Optimization terminated successfully. Current function value: -0.187337 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.70983109 4.6608346 ] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.76493984758854, 5.192397043661802] Optimization terminated successfully. Current function value: -0.187337 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.70983109 4.66083455] Tmp Energy: -0.18733710429 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.76493984758854, 5.418153436864489] Optimization terminated successfully. Current function value: -0.187337 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.70983108 4.66083463] Tmp Energy: -0.18733710429 -------- Lattice Constants: [2.70983109 4.66083465] Energy: -0.18733710429 Lattice Constants: 2.70983109482 4.66083465009 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 2.7098310948245836 "source-unit" "angstrom" } "c" { "source-value" 4.660834650094499 "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" 0.18733710428969774 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 2.7098310948245836 "source-unit" "angstrom" } "c" { "source-value" 4.660834650094499 "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" } } ]