Element = Lattice = Model = Element: Ar 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: -0.102864 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.06185277] Tmp Energy: -0.10286351016103812 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.102864 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.06185276] Tmp Energy: -0.10286351016103722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.102864 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.06185277] Tmp Energy: -0.10286351016103745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.102864 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.06185277] Tmp Energy: -0.10286351016103704 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.102864 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.06185278] Tmp Energy: -0.10286351016103734 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0618527688086035, 2.693593177773744] Optimization terminated successfully. Current function value: -0.102864 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.06183905 3.36703621] Tmp Energy: -0.10286351033823668 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0618527688086035, 2.8619427513846025] Optimization terminated successfully. Current function value: -0.102864 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.06183904 3.36703623] Tmp Energy: -0.10286351033823667 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0618527688086035, 3.030292324995462] Optimization terminated successfully. Current function value: -0.102864 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.06183906 3.36703621] Tmp Energy: -0.10286351033823649 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0618527688086035, 3.1986418986063203] Optimization terminated successfully. Current function value: -0.102864 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.06183905 3.36703628] Tmp Energy: -0.10286351033823682 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0618527688086035, 3.3669914722171796] Optimization terminated successfully. Current function value: -0.102864 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.06183906 3.36703627] Tmp Energy: -0.10286351033823694 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0618527688086035, 3.535341045828039] Optimization terminated successfully. Current function value: -0.102864 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.06183906 3.36703624] Tmp Energy: -0.10286351033823674 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0618527688086035, 3.703690619438898] Optimization terminated successfully. Current function value: -0.102864 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.06183905 3.36703626] Tmp Energy: -0.10286351033823682 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0618527688086035, 3.8720401930497563] Optimization terminated successfully. Current function value: -0.102864 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.06183908 3.36703623] Tmp Energy: -0.10286351033823676 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0618527688086035, 4.040389766660615] Optimization terminated successfully. Current function value: -0.102864 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.06183906 3.36703624] Tmp Energy: -0.10286351033823674 -------- Lattice Constants: [2.06183906 3.36703627] Energy: -0.10286351033823694 Lattice Constants: 2.0618390571040432 3.367036268718641 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 2.0618390571040432 "source-unit" "angstrom" } "c" { "source-value" 3.367036268718641 "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" 0.10286351033823694 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 2.0618390571040432 "source-unit" "angstrom" } "c" { "source-value" 3.367036268718641 "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" } } ]