Element = Lattice = Model = Element: Ar Lattice: hcp Model: LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 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: -0.070815 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.74162412] Tmp Energy: -0.07081520687011701 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.070815 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.74162411] Tmp Energy: -0.07081520687011689 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.070815 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.74162412] Tmp Energy: -0.07081520687011689 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.070815 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.74162412] Tmp Energy: -0.07081520687011701 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.070815 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.74162413] Tmp Energy: -0.07081520687011686 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7416241198778195, 4.888037281595123] Optimization terminated successfully. Current function value: -0.070815 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.74223056 6.1080791 ] Tmp Energy: -0.070815284167266 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7416241198778195, 5.193539611694818] Optimization terminated successfully. Current function value: -0.070815 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.74223055 6.10807904] Tmp Energy: -0.07081528416726597 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7416241198778195, 5.499041941794513] Optimization terminated successfully. Current function value: -0.070815 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.74223057 6.10807906] Tmp Energy: -0.070815284167266 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7416241198778195, 5.8045442718942075] Optimization terminated successfully. Current function value: -0.070815 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [3.74223057 6.10807909] Tmp Energy: -0.07081528416726594 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7416241198778195, 6.110046601993903] Optimization terminated successfully. Current function value: -0.070815 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.74223054 6.10807903] Tmp Energy: -0.0708152841672659 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7416241198778195, 6.415548932093599] Optimization terminated successfully. Current function value: -0.070815 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.74223055 6.10807911] Tmp Energy: -0.07081528416726592 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7416241198778195, 6.721051262193294] Optimization terminated successfully. Current function value: -0.070815 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.74223057 6.10807909] Tmp Energy: -0.070815284167266 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7416241198778195, 7.026553592292988] Optimization terminated successfully. Current function value: -0.070815 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.74223056 6.10807909] Tmp Energy: -0.07081528416726604 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7416241198778195, 7.3320559223926836] Optimization terminated successfully. Current function value: -0.070815 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.74223058 6.10807905] Tmp Energy: -0.07081528416726594 -------- Lattice Constants: [3.74223056 6.10807909] Energy: -0.07081528416726604 Lattice Constants: 3.742230558418463 6.108079091411602 [ { "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" 3.742230558418463 "source-unit" "angstrom" } "c" { "source-value" 6.108079091411602 "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" 0.07081528416726604 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.742230558418463 "source-unit" "angstrom" } "c" { "source-value" 6.108079091411602 "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" } } ]