Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 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: -0.065197 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [ 3.79965833] Tmp Energy: -0.0651965635878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.065197 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [ 3.79965834] Tmp Energy: -0.0651965635878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.065197 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 3.79965833] Tmp Energy: -0.0651965635878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.065197 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.79965832] Tmp Energy: -0.0651965635878 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.065197 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 3.79965834] Tmp Energy: -0.0651965635878 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7996583414264036, 4.9638528711490766] Optimization terminated successfully. Current function value: -0.066341 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 3.72327354 6.40581669] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7996583414264036, 5.2740936755958936] Optimization terminated successfully. Current function value: -0.066341 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [ 3.72327352 6.40581675] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7996583414264036, 5.5843344800427115] Optimization terminated successfully. Current function value: -0.066341 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [ 3.72327354 6.40581672] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7996583414264036, 5.8945752844895276] Optimization terminated successfully. Current function value: -0.066341 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [ 3.72327353 6.40581668] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7996583414264036, 6.2048160889363455] Optimization terminated successfully. Current function value: -0.066341 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 3.72327355 6.40581667] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7996583414264036, 6.5150568933831634] Optimization terminated successfully. Current function value: -0.066341 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 3.72327355 6.40581671] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7996583414264036, 6.8252976978299804] Optimization terminated successfully. Current function value: -0.066341 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 3.72327353 6.40581667] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7996583414264036, 7.1355385022767965] Optimization terminated successfully. Current function value: -0.066341 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [ 3.72327354 6.40581672] Tmp Energy: -0.0663410448346 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7996583414264036, 7.4457793067236144] Optimization terminated successfully. Current function value: -0.066341 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 3.72327353 6.4058167 ] Tmp Energy: -0.0663410448346 -------- Lattice Constants: [ 3.72327354 6.40581672] Energy: -0.0663410448346 Lattice Constants: 3.72327353582 6.40581672452 [ { "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" 3.7232735358209919 "source-unit" "angstrom" } "c" { "source-value" 6.4058167245188748 "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" 0.06634104483461728 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7232735358209919 "source-unit" "angstrom" } "c" { "source-value" 6.4058167245188748 "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" } } ]