Element = Lattice = Model = Element: Nb 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: -40.741249 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.2389273] Tmp Energy: -40.7412490194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -40.741249 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.2389273] Tmp Energy: -40.7412490194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -40.741249 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.23892731] Tmp Energy: -40.7412490194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -40.741249 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.23892731] Tmp Energy: -40.7412490194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -40.741249 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.2389273] Tmp Energy: -40.7412490194 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.238927297806368, 4.2313169032518045] Optimization terminated successfully. Current function value: -41.393286 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.17437137 5.45983114] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.238927297806368, 4.495774209705043] Optimization terminated successfully. Current function value: -41.393286 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [3.17437139 5.4598311 ] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.238927297806368, 4.760231516158281] Optimization terminated successfully. Current function value: -41.393286 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.17437137 5.45983117] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.238927297806368, 5.024688822611518] Optimization terminated successfully. Current function value: -41.393286 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.17437138 5.45983116] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.238927297806368, 5.289146129064756] Optimization terminated successfully. Current function value: -41.393286 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.17437137 5.45983118] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.238927297806368, 5.553603435517994] Optimization terminated successfully. Current function value: -41.393286 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.17437139 5.45983113] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.238927297806368, 5.818060741971232] Optimization terminated successfully. Current function value: -41.393286 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.1743714 5.45983121] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.238927297806368, 6.082518048424469] Optimization terminated successfully. Current function value: -41.393286 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.17437138 5.4598311 ] Tmp Energy: -41.3932857062 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.238927297806368, 6.346975354877707] Optimization terminated successfully. Current function value: -41.393286 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.17437139 5.45983111] Tmp Energy: -41.3932857062 -------- Lattice Constants: [3.17437137 5.45983117] Energy: -41.3932857062 Lattice Constants: 3.17437136519 5.45983116984 [ { "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" [ "Nb" "Nb" ] } "a" { "source-value" 3.1743713651888443 "source-unit" "angstrom" } "c" { "source-value" 5.459831169843078 "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" 41.393285706152355 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 3.1743713651888443 "source-unit" "angstrom" } "c" { "source-value" 5.459831169843078 "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" } } ]