Element = Lattice = Model = Element: Ne Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Ne__MO_966254629593_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: -0.024498 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.03417908] Tmp Energy: -0.0244984743215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.024498 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.03417903] Tmp Energy: -0.0244984743215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.024498 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.03417905] Tmp Energy: -0.0244984743215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.024498 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.034179] Tmp Energy: -0.0244984743215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.024498 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.03417907] Tmp Energy: -0.0244984743215 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0341790692880757, 3.963834937593894] Optimization terminated successfully. Current function value: -0.024886 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.97374231 5.11455328] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0341790692880757, 4.211574621193512] Optimization terminated successfully. Current function value: -0.024886 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.97374229 5.11455333] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0341790692880757, 4.45931430479313] Optimization terminated successfully. Current function value: -0.024886 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.97374236 5.11455323] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0341790692880757, 4.707053988392748] Optimization terminated successfully. Current function value: -0.024886 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.9737423 5.11455342] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0341790692880757, 4.954793671992367] Optimization terminated successfully. Current function value: -0.024886 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.97374228 5.11455338] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0341790692880757, 5.202533355591986] Optimization terminated successfully. Current function value: -0.024886 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.97374232 5.1145534 ] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0341790692880757, 5.450273039191604] Optimization terminated successfully. Current function value: -0.024886 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.97374234 5.1145533 ] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0341790692880757, 5.698012722791222] Optimization terminated successfully. Current function value: -0.024886 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.97374231 5.11455328] Tmp Energy: -0.0248857447423 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0341790692880757, 5.945752406390841] Optimization terminated successfully. Current function value: -0.024886 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.97374231 5.11455332] Tmp Energy: -0.0248857447423 -------- Lattice Constants: [2.97374231 5.11455332] Energy: -0.0248857447423 Lattice Constants: 2.97374231056 5.11455332342 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 2.973742310562183 "source-unit" "angstrom" } "c" { "source-value" 5.114553323419113 "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" 0.02488574474228055 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.973742310562183 "source-unit" "angstrom" } "c" { "source-value" 5.114553323419113 "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" } } ]