Element = Lattice = Model = Element: Nb Lattice: hcp Model: EAM_Dynamo_Fellinger_Park_Nb__MO_102133002179_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: -6.926268 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.97593186] Tmp Energy: -6.92626819538 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.926268 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.97593184] Tmp Energy: -6.92626819538 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.926268 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.97593184] Tmp Energy: -6.92626819538 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.926268 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.97593185] Tmp Energy: -6.92626819538 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.926268 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.97593184] Tmp Energy: -6.92626819538 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9759318595752133, 3.8877411014672827] Optimization terminated successfully. Current function value: -6.926884 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.96407438 4.89911998] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9759318595752133, 4.130724920308987] Optimization terminated successfully. Current function value: -6.926884 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.96407438 4.89912002] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9759318595752133, 4.373708739150692] Optimization terminated successfully. Current function value: -6.926884 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.96407438 4.89912003] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9759318595752133, 4.616692557992398] Optimization terminated successfully. Current function value: -6.926884 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.9640744 4.89911997] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9759318595752133, 4.859676376834103] Optimization terminated successfully. Current function value: -6.926884 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.96407441 4.89911994] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9759318595752133, 5.102660195675808] Optimization terminated successfully. Current function value: -6.926884 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.9640744 4.89911991] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9759318595752133, 5.3456440145175135] Optimization terminated successfully. Current function value: -6.926884 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.9640744 4.89911994] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9759318595752133, 5.588627833359218] Optimization terminated successfully. Current function value: -6.926884 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.96407438 4.89911997] Tmp Energy: -6.92688364484 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9759318595752133, 5.831611652200923] Optimization terminated successfully. Current function value: -6.926884 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.96407441 4.89911995] Tmp Energy: -6.92688364484 -------- Lattice Constants: [2.96407438 4.89912002] Energy: -6.92688364484 Lattice Constants: 2.9640743835 4.8991200186 [ { "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" 2.9640743835031644 "source-unit" "angstrom" } "c" { "source-value" 4.89912001860416 "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" 6.926883644835402 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 2.9640743835031644 "source-unit" "angstrom" } "c" { "source-value" 4.89912001860416 "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" } } ]