Element = Lattice = Model = Element: He 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: -0.007845 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [0.54463868] Tmp Energy: -0.007844937568756235 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- 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: [0.5446386814117421, 0.711512993941876] Optimization terminated successfully. Current function value: -0.007845 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [0.54463506 0.88940309] Tmp Energy: -0.00784493758227041 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [0.5446386814117421, 0.7559825560632432] Optimization terminated successfully. Current function value: -0.007845 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [0.54463506 0.88940308] Tmp Energy: -0.007844937582270447 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [0.5446386814117421, 0.8004521181846105] Optimization terminated successfully. Current function value: -0.007845 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [0.54463506 0.88940308] Tmp Energy: -0.007844937582270423 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [0.5446386814117421, 0.8449216803059776] Optimization terminated successfully. Current function value: -0.007845 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [0.54463506 0.88940307] Tmp Energy: -0.007844937582270435 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [0.5446386814117421, 0.8893912424273449] Optimization terminated successfully. Current function value: -0.007845 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [0.54463507 0.88940308] Tmp Energy: -0.00784493758227043 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [0.5446386814117421, 0.9338608045487122] Optimization terminated successfully. Current function value: -0.007845 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [0.54463506 0.88940308] Tmp Energy: -0.007844937582270468 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [0.5446386814117421, 0.9783303666700794] Optimization terminated successfully. Current function value: -0.007845 Iterations: 64 Function evaluations: 133 Tmp Lattice Constants: [0.54463507 0.88940308] Tmp Energy: -0.007844937582270438 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [0.5446386814117421, 1.0227999287914467] Optimization terminated successfully. Current function value: -0.007845 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [0.54463507 0.88940308] Tmp Energy: -0.007844937582270433 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [0.5446386814117421, 1.0672694909128138] Optimization terminated successfully. Current function value: -0.007845 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [0.54463506 0.88940307] Tmp Energy: -0.007844937582270459 -------- Lattice Constants: [0.54463506 0.88940308] Energy: -0.007844937582270468 Lattice Constants: 0.5446350645654789 0.8894030784414064 [ { "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" 0.5446350645654789 "source-unit" "angstrom" } "c" { "source-value" 0.8894030784414064 "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" 0.007844937582270468 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "He" "He" ] } "a" { "source-value" 0.5446350645654789 "source-unit" "angstrom" } "c" { "source-value" 0.8894030784414064 "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" } } ]