Element = Lattice = Model = Element: Rn 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: -0.165948 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [2.96243553] Tmp Energy: -0.165947531529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.165948 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.96243556] Tmp Energy: -0.165947531529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.165948 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.96243553] Tmp Energy: -0.165947531529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.165948 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.96243553] Tmp Energy: -0.165947531529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.165948 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.96243553] Tmp Energy: -0.165947531529 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9624355294508864, 3.8701095696247467] Optimization terminated successfully. Current function value: -0.168603 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.90339044 4.99375144] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9624355294508864, 4.111991417726293] Optimization terminated successfully. Current function value: -0.168603 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.90339046 4.99375139] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9624355294508864, 4.35387326582784] Optimization terminated successfully. Current function value: -0.168603 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [2.90339044 4.99375142] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9624355294508864, 4.595755113929386] Optimization terminated successfully. Current function value: -0.168603 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.90339046 4.99375144] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9624355294508864, 4.837636962030933] Optimization terminated successfully. Current function value: -0.168603 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.90339044 4.99375142] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9624355294508864, 5.0795188101324795] Optimization terminated successfully. Current function value: -0.168603 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.90339042 4.99375139] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9624355294508864, 5.321400658234027] Optimization terminated successfully. Current function value: -0.168603 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.90339044 4.99375142] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9624355294508864, 5.563282506335573] Optimization terminated successfully. Current function value: -0.168603 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.90339044 4.99375139] Tmp Energy: -0.168603411779 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9624355294508864, 5.805164354437119] Optimization terminated successfully. Current function value: -0.168603 Iterations: 74 Function evaluations: 165 Tmp Lattice Constants: [2.90339046 4.99375144] Tmp Energy: -0.168603411779 -------- Lattice Constants: [2.90339044 4.99375144] Energy: -0.168603411779 Lattice Constants: 2.90339043659 4.99375143916 [ { "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" [ "Rn" "Rn" ] } "a" { "source-value" 2.903390436588195 "source-unit" "angstrom" } "c" { "source-value" 4.993751439158887 "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" 0.16860341177933996 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rn" "Rn" ] } "a" { "source-value" 2.903390436588195 "source-unit" "angstrom" } "c" { "source-value" 4.993751439158887 "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" } } ]