Element = Lattice = Model = Element: He 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: -0.007272 Iterations: 39 Function evaluations: 80 Tmp Lattice Constants: [0.55298686] Tmp Energy: -0.00727185907255 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.007272 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [0.55298686] Tmp Energy: -0.00727185907255 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [0.5529868634417612, 0.7224190132770326] Optimization terminated successfully. Current function value: -0.007388 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [0.54196513 0.93216507] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [0.5529868634417612, 0.7675702016068471] Optimization terminated successfully. Current function value: -0.007388 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [0.54196513 0.93216505] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [0.5529868634417612, 0.8127213899366617] Optimization terminated successfully. Current function value: -0.007388 Iterations: 65 Function evaluations: 133 Tmp Lattice Constants: [0.54196513 0.93216507] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [0.5529868634417612, 0.8578725782664761] Optimization terminated successfully. Current function value: -0.007388 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [0.54196513 0.93216506] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [0.5529868634417612, 0.9030237665962907] Optimization terminated successfully. Current function value: -0.007388 Iterations: 65 Function evaluations: 131 Tmp Lattice Constants: [0.54196513 0.93216507] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [0.5529868634417612, 0.9481749549261053] Optimization terminated successfully. Current function value: -0.007388 Iterations: 60 Function evaluations: 133 Tmp Lattice Constants: [0.54196513 0.93216507] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [0.5529868634417612, 0.9933261432559198] Optimization terminated successfully. Current function value: -0.007388 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [0.54196513 0.93216506] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [0.5529868634417612, 1.0384773315857343] Optimization terminated successfully. Current function value: -0.007388 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [0.54196513 0.93216505] Tmp Energy: -0.0073882403697 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [0.5529868634417612, 1.0836285199155489] Optimization terminated successfully. Current function value: -0.007388 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [0.54196513 0.93216506] Tmp Energy: -0.0073882403697 -------- Lattice Constants: [0.54196513 0.93216507] Energy: -0.0073882403697 Lattice Constants: 0.541965129783 0.932165069592 [ { "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" [ "He" "He" ] } "a" { "source-value" 0.5419651297832375 "source-unit" "angstrom" } "c" { "source-value" 0.9321650695915122 "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" 0.007388240369695512 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "He" "He" ] } "a" { "source-value" 0.5419651297832375 "source-unit" "angstrom" } "c" { "source-value" 0.9321650695915122 "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" } } ]