Element = Lattice = Model = Element: Tb Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -10.806206 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [3.83141443] Tmp Energy: -10.8062056283 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.806206 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.8314144] Tmp Energy: -10.8062056283 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.806206 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.83141444] Tmp Energy: -10.8062056283 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.806206 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.83141446] Tmp Energy: -10.8062056283 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.806206 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.83141443] Tmp Energy: -10.8062056283 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8314143957803024, 5.005338806835018] Optimization terminated successfully. Current function value: -10.979152 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [3.75504948 6.45858138] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8314143957803024, 5.318172482262207] Optimization terminated successfully. Current function value: -10.979152 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [3.75504947 6.45858142] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8314143957803024, 5.631006157689395] Optimization terminated successfully. Current function value: -10.979152 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.75504947 6.45858141] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8314143957803024, 5.943839833116583] Optimization terminated successfully. Current function value: -10.979152 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.75504948 6.45858141] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8314143957803024, 6.256673508543773] Optimization terminated successfully. Current function value: -10.979152 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [3.75504949 6.45858141] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8314143957803024, 6.569507183970962] Optimization terminated successfully. Current function value: -10.979152 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [3.75504948 6.45858142] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8314143957803024, 6.88234085939815] Optimization terminated successfully. Current function value: -10.979152 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.75504949 6.45858142] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8314143957803024, 7.1951745348253375] Optimization terminated successfully. Current function value: -10.979152 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.75504949 6.4585814 ] Tmp Energy: -10.9791518678 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8314143957803024, 7.508008210252527] Optimization terminated successfully. Current function value: -10.979152 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.75504946 6.45858141] Tmp Energy: -10.9791518678 -------- Lattice Constants: [3.75504948 6.45858141] Energy: -10.9791518678 Lattice Constants: 3.75504948089 6.45858141286 [ { "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" 3.755049480890781 "source-unit" "angstrom" } "c" { "source-value" 6.458581412857638 "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" 10.97915186780728 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tb" "Tb" ] } "a" { "source-value" 3.755049480890781 "source-unit" "angstrom" } "c" { "source-value" 6.458581412857638 "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" } } ]