Element = Lattice = Model = Element: Tb 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: -11.657818 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.77357345] Tmp Energy: -11.657818048255287 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.657818 Iterations: 41 Function evaluations: 89 Tmp Lattice Constants: [3.77357343] Tmp Energy: -11.657818048255319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.657818 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.77357347] Tmp Energy: -11.657818048255296 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.657818 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.7735734] Tmp Energy: -11.657818048255315 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.657818 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.77357345] Tmp Energy: -11.657818048255276 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.773573428206146, 4.929775683216057] Optimization terminated successfully. Current function value: -11.657818 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.77354833 6.16230147] Tmp Energy: -11.657818068337878 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.773573428206146, 5.23788666341706] Optimization terminated successfully. Current function value: -11.657818 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [3.77354832 6.16230151] Tmp Energy: -11.657818068337848 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.773573428206146, 5.5459976436180645] Optimization terminated successfully. Current function value: -11.657818 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.77354837 6.16230144] Tmp Energy: -11.657818068337868 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.773573428206146, 5.854108623819068] Optimization terminated successfully. Current function value: -11.657818 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.77354832 6.16230153] Tmp Energy: -11.65781806833787 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.773573428206146, 6.162219604020072] Optimization terminated successfully. Current function value: -11.657818 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [3.77354831 6.16230155] Tmp Energy: -11.657818068337866 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.773573428206146, 6.470330584221076] Optimization terminated successfully. Current function value: -11.657818 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.77354832 6.16230152] Tmp Energy: -11.65781806833788 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.773573428206146, 6.77844156442208] Optimization terminated successfully. Current function value: -11.657818 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.77354834 6.16230153] Tmp Energy: -11.657818068337876 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.773573428206146, 7.086552544623082] Optimization terminated successfully. Current function value: -11.657818 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.77354831 6.16230155] Tmp Energy: -11.657818068337855 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.773573428206146, 7.394663524824086] Optimization terminated successfully. Current function value: -11.657818 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.77354833 6.1623016 ] Tmp Energy: -11.657818068337873 -------- Lattice Constants: [3.77354832 6.16230152] Energy: -11.65781806833788 Lattice Constants: 3.77354831754883 6.1623015228180416 [ { "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" [ "Tb" "Tb" ] } "a" { "source-value" 3.77354831754883 "source-unit" "angstrom" } "c" { "source-value" 6.1623015228180416 "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" 11.65781806833788 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tb" "Tb" ] } "a" { "source-value" 3.77354831754883 "source-unit" "angstrom" } "c" { "source-value" 6.1623015228180416 "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" } } ]