Element = Lattice = Model = Element: Nb Lattice: hcp Model: model_Nb_PF_cubicsplines__MO_218026715338_001 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: -7.354143 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.94713631] Tmp Energy: -7.35414333106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.354143 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [ 2.94713632] Tmp Energy: -7.35414333106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.354143 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.94713631] Tmp Energy: -7.35414333106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.354143 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.94713634] Tmp Energy: -7.35414333106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.354143 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.94713633] Tmp Energy: -7.35414333106 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9471363268792623, 3.8501227750797038] Optimization terminated successfully. Current function value: -7.362479 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [ 2.92002624 4.90657069] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9471363268792623, 4.0907554485221853] Optimization terminated successfully. Current function value: -7.362479 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [ 2.92002628 4.90657072] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9471363268792623, 4.3313881219646664] Optimization terminated successfully. Current function value: -7.362479 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 2.92002625 4.90657085] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9471363268792623, 4.5720207954071475] Optimization terminated successfully. Current function value: -7.362479 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [ 2.92002627 4.90657075] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9471363268792623, 4.8126534688496294] Optimization terminated successfully. Current function value: -7.362479 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.92002626 4.90657075] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9471363268792623, 5.0532861422921114] Optimization terminated successfully. Current function value: -7.362479 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 2.92002626 4.9065708 ] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9471363268792623, 5.2939188157345924] Optimization terminated successfully. Current function value: -7.362479 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.92002629 4.90657072] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9471363268792623, 5.5345514891770735] Optimization terminated successfully. Current function value: -7.362479 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [ 2.92002626 4.90657077] Tmp Energy: -7.36247926434 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9471363268792623, 5.7751841626195555] Optimization terminated successfully. Current function value: -7.362479 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 2.92002627 4.90657073] Tmp Energy: -7.36247926434 -------- Lattice Constants: [ 2.92002627 4.90657073] Energy: -7.36247926434 Lattice Constants: 2.92002626707 4.90657073415 [ { "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" 2.9200262670724499 "source-unit" "angstrom" } "c" { "source-value" 4.906570734153231 "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" 7.3624792643443042 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nb" "Nb" ] } "a" { "source-value" 2.9200262670724499 "source-unit" "angstrom" } "c" { "source-value" 4.906570734153231 "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" } } ] Using Nb potential atomic number is: 41.000000000000000