Element = Lattice = Model = Element: O 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: -42.688496 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [1.28379596] Tmp Energy: -42.688496399268324 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -42.688496 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [1.28379595] Tmp Energy: -42.6884963992683 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -42.688496 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [1.28379595] Tmp Energy: -42.68849639926826 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -42.688496 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [1.28379595] Tmp Energy: -42.688496399268224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -42.688496 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [1.28379596] Tmp Energy: -42.68849639926831 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.2837959557771679, 1.6771440136014395] Optimization terminated successfully. Current function value: -42.688496 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [1.2837874 2.09645791] Tmp Energy: -42.68849647280624 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.2837959557771679, 1.7819655144515294] Optimization terminated successfully. Current function value: -42.688496 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [1.2837874 2.09645787] Tmp Energy: -42.688496472806285 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.2837959557771679, 1.8867870153016195] Optimization terminated successfully. Current function value: -42.688496 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [1.28378741 2.09645787] Tmp Energy: -42.68849647280637 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.2837959557771679, 1.9916085161517092] Optimization terminated successfully. Current function value: -42.688496 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [1.2837874 2.09645787] Tmp Energy: -42.68849647280634 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.2837959557771679, 2.0964300170017993] Optimization terminated successfully. Current function value: -42.688496 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [1.28378739 2.09645789] Tmp Energy: -42.68849647280617 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.2837959557771679, 2.2012515178518894] Optimization terminated successfully. Current function value: -42.688496 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [1.28378739 2.09645788] Tmp Energy: -42.68849647280625 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.2837959557771679, 2.3060730187019796] Optimization terminated successfully. Current function value: -42.688496 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [1.28378741 2.09645787] Tmp Energy: -42.68849647280632 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.2837959557771679, 2.4108945195520692] Optimization terminated successfully. Current function value: -42.688496 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [1.28378739 2.09645789] Tmp Energy: -42.6884964728062 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.2837959557771679, 2.515716020402159] Optimization terminated successfully. Current function value: -42.688496 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [1.28378741 2.0964579 ] Tmp Energy: -42.68849647280627 -------- Lattice Constants: [1.28378741 2.09645787] Energy: -42.68849647280637 Lattice Constants: 1.2837874138446246 2.0964578715759323 [ { "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" [ "O" "O" ] } "a" { "source-value" 1.2837874138446246 "source-unit" "angstrom" } "c" { "source-value" 2.0964578715759323 "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" 42.68849647280637 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 1.2837874138446246 "source-unit" "angstrom" } "c" { "source-value" 2.0964578715759323 "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" } } ]