Element = Lattice = Model = Element: Pr 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: -10.820702 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.94863401] Tmp Energy: -10.820702284442191 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.820702 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.94863403] Tmp Energy: -10.82070228444218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.820702 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.94863404] Tmp Energy: -10.82070228444218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.820702 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.94863403] Tmp Energy: -10.820702284442183 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.820702 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.94863402] Tmp Energy: -10.820702284442199 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.94863401942421, 5.158473881911635] Optimization terminated successfully. Current function value: -10.820702 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.94860775 6.4481781 ] Tmp Energy: -10.82070230308266 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.94863401942421, 5.480878499531111] Optimization terminated successfully. Current function value: -10.820702 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.94860778 6.44817808] Tmp Energy: -10.820702303082644 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.94863401942421, 5.803283117150589] Optimization terminated successfully. Current function value: -10.820702 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.94860778 6.44817807] Tmp Energy: -10.820702303082681 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.94863401942421, 6.125687734770066] Optimization terminated successfully. Current function value: -10.820702 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.94860776 6.44817813] Tmp Energy: -10.820702303082655 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.94863401942421, 6.448092352389543] Optimization terminated successfully. Current function value: -10.820702 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.94860775 6.44817816] Tmp Energy: -10.820702303082667 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.94863401942421, 6.77049697000902] Optimization terminated successfully. Current function value: -10.820702 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [3.94860778 6.44817808] Tmp Energy: -10.820702303082651 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.94863401942421, 7.092901587628498] Optimization terminated successfully. Current function value: -10.820702 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [3.94860779 6.4481781 ] Tmp Energy: -10.820702303082665 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.94863401942421, 7.415306205247974] Optimization terminated successfully. Current function value: -10.820702 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.94860777 6.4481781 ] Tmp Energy: -10.82070230308264 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.94863401942421, 7.737710822867451] Optimization terminated successfully. Current function value: -10.820702 Iterations: 75 Function evaluations: 166 Tmp Lattice Constants: [3.94860778 6.44817809] Tmp Energy: -10.820702303082683 -------- Lattice Constants: [3.94860778 6.44817809] Energy: -10.820702303082683 Lattice Constants: 3.9486077831215036 6.4481780876252035 [ { "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" [ "Pr" "Pr" ] } "a" { "source-value" 3.9486077831215036 "source-unit" "angstrom" } "c" { "source-value" 6.4481780876252035 "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" 10.820702303082683 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pr" "Pr" ] } "a" { "source-value" 3.9486077831215036 "source-unit" "angstrom" } "c" { "source-value" 6.4481780876252035 "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" } } ]