Element = Lattice = Model = Element: No 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: -0.977259 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.42344131] Tmp Energy: -0.9772586344971463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.977259 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.42344128] Tmp Energy: -0.9772586344971521 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.977259 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.42344126] Tmp Energy: -0.9772586344971466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.977259 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.42344131] Tmp Energy: -0.9772586344971493 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.977259 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.42344128] Tmp Energy: -0.977258634497147 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.4234412815421824, 4.47236496221764] Optimization terminated successfully. Current function value: -0.977259 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.42341853 5.59053054] Tmp Energy: -0.9772586361806411 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.4234412815421824, 4.751887772356242] Optimization terminated successfully. Current function value: -0.977259 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.42341853 5.59053056] Tmp Energy: -0.9772586361806392 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.4234412815421824, 5.0314105824948445] Optimization terminated successfully. Current function value: -0.977259 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.42341858 5.59053047] Tmp Energy: -0.9772586361806348 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.4234412815421824, 5.310933392633447] Optimization terminated successfully. Current function value: -0.977259 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.42341856 5.59053057] Tmp Energy: -0.9772586361806421 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.4234412815421824, 5.5904562027720495] Optimization terminated successfully. Current function value: -0.977259 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [3.42341855 5.5905305 ] Tmp Energy: -0.9772586361806403 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.4234412815421824, 5.869979012910652] Optimization terminated successfully. Current function value: -0.977259 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [3.4234185 5.59053053] Tmp Energy: -0.9772586361806371 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.4234412815421824, 6.149501823049255] Optimization terminated successfully. Current function value: -0.977259 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.42341854 5.59053063] Tmp Energy: -0.9772586361806392 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.4234412815421824, 6.429024633187856] Optimization terminated successfully. Current function value: -0.977259 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.42341853 5.59053059] Tmp Energy: -0.97725863618064 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.4234412815421824, 6.708547443326459] Optimization terminated successfully. Current function value: -0.977259 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [3.42341854 5.5905306 ] Tmp Energy: -0.9772586361806396 -------- Lattice Constants: [3.42341856 5.59053057] Energy: -0.9772586361806421 Lattice Constants: 3.4234185566072597 5.590530573164539 [ { "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" [ "No" "No" ] } "a" { "source-value" 3.4234185566072597 "source-unit" "angstrom" } "c" { "source-value" 5.590530573164539 "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" 0.9772586361806421 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "No" "No" ] } "a" { "source-value" 3.4234185566072597 "source-unit" "angstrom" } "c" { "source-value" 5.590530573164539 "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" } } ]