Element = Lattice = Model = Element: Pb 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: -7.152860 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.83989869] Tmp Energy: -7.152859840493726 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.152860 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.8398987] Tmp Energy: -7.1528598404937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.152860 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.8398987] Tmp Energy: -7.152859840493692 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.152860 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.8398987] Tmp Energy: -7.152859840493679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.152860 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.8398987] Tmp Energy: -7.15285984049369 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8398986873216945, 3.710028109406881] Optimization terminated successfully. Current function value: -7.152860 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.83987979 4.63759682] Tmp Energy: -7.1528598528157 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8398986873216945, 3.941904866244811] Optimization terminated successfully. Current function value: -7.152860 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.83987979 4.63759683] Tmp Energy: -7.152859852815719 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8398986873216945, 4.173781623082742] Optimization terminated successfully. Current function value: -7.152860 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.8398798 4.63759677] Tmp Energy: -7.152859852815676 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8398986873216945, 4.405658379920672] Optimization terminated successfully. Current function value: -7.152860 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.83987978 4.63759685] Tmp Energy: -7.152859852815705 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8398986873216945, 4.6375351367586015] Optimization terminated successfully. Current function value: -7.152860 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.8398798 4.63759681] Tmp Energy: -7.1528598528156895 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8398986873216945, 4.869411893596531] Optimization terminated successfully. Current function value: -7.152860 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.8398798 4.63759676] Tmp Energy: -7.152859852815697 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8398986873216945, 5.101288650434462] Optimization terminated successfully. Current function value: -7.152860 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.83987978 4.6375968 ] Tmp Energy: -7.152859852815708 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8398986873216945, 5.333165407272391] Optimization terminated successfully. Current function value: -7.152860 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.83987979 4.63759692] Tmp Energy: -7.152859852815666 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8398986873216945, 5.565042164110322] Optimization terminated successfully. Current function value: -7.152860 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.83987978 4.63759674] Tmp Energy: -7.1528598528156975 -------- Lattice Constants: [2.83987979 4.63759683] Energy: -7.152859852815719 Lattice Constants: 2.8398797881662645 4.63759682752689 [ { "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" [ "Pb" "Pb" ] } "a" { "source-value" 2.8398797881662645 "source-unit" "angstrom" } "c" { "source-value" 4.63759682752689 "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" 7.152859852815719 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 2.8398797881662645 "source-unit" "angstrom" } "c" { "source-value" 4.63759682752689 "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" } } ]