Element = Lattice = Model = Element: Na Lattice: hcp Model: EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 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: -8.352711 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.1427164] Tmp Energy: -8.352711464552256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.352711 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.14271642] Tmp Energy: -8.352711464552309 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.352711 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.1427164] Tmp Energy: -8.352711464552153 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.352711 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.14271642] Tmp Energy: -8.352711464552161 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.352711 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.1427164] Tmp Energy: -8.352711464552275 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.142716415412723, 2.7992330033315227] Optimization terminated successfully. Current function value: -8.352723 Iterations: 82 Function evaluations: 169 Tmp Lattice Constants: [2.1435455 3.49635824] Tmp Energy: -8.352723093250852 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.142716415412723, 2.9741850660397424] Optimization terminated successfully. Current function value: -8.352723 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.14354551 3.49635826] Tmp Energy: -8.352723093250988 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.142716415412723, 3.1491371287479626] Optimization terminated successfully. Current function value: -8.352723 Iterations: 80 Function evaluations: 172 Tmp Lattice Constants: [2.1435455 3.49635828] Tmp Energy: -8.352723093250935 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.142716415412723, 3.3240891914561828] Optimization terminated successfully. Current function value: -8.352723 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.14354549 3.49635839] Tmp Energy: -8.352723093250873 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.142716415412723, 3.499041254164403] Optimization terminated successfully. Current function value: -8.352723 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.14354562 3.49635794] Tmp Energy: -8.352723093250788 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.142716415412723, 3.673993316872623] Optimization terminated successfully. Current function value: -8.352723 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.14354552 3.4963582 ] Tmp Energy: -8.352723093250923 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.142716415412723, 3.8489453795808437] Optimization terminated successfully. Current function value: -8.352723 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.14354551 3.49635826] Tmp Energy: -8.352723093250976 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.142716415412723, 4.023897442289063] Optimization terminated successfully. Current function value: -8.352723 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.14354556 3.49635805] Tmp Energy: -8.352723093250889 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.142716415412723, 4.198849504997283] Optimization terminated successfully. Current function value: -8.352723 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.14354555 3.49635815] Tmp Energy: -8.352723093251052 -------- Lattice Constants: [2.14354555 3.49635815] Energy: -8.352723093251052 Lattice Constants: 2.1435455486039143 3.4963581514818562 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 2.1435455486039143 "source-unit" "angstrom" } "c" { "source-value" 3.4963581514818562 "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" 8.352723093251052 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 2.1435455486039143 "source-unit" "angstrom" } "c" { "source-value" 3.4963581514818562 "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" } } ]