Element = Lattice = Model = Element: Bk 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: -9.725591 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.31792336] Tmp Energy: -9.72559136282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.725591 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.31792338] Tmp Energy: -9.72559136282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.725591 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.3179234] Tmp Energy: -9.72559136282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.725591 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.31792339] Tmp Energy: -9.72559136282 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.725591 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.31792336] Tmp Energy: -9.72559136282 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3179233986884356, 4.334516977294733] Optimization terminated successfully. Current function value: -9.881243 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.25179295 5.59299405] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3179233986884356, 4.605424288375653] Optimization terminated successfully. Current function value: -9.881243 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.25179296 5.59299406] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3179233986884356, 4.876331599456575] Optimization terminated successfully. Current function value: -9.881243 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.25179295 5.59299412] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3179233986884356, 5.147238910537495] Optimization terminated successfully. Current function value: -9.881243 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [3.25179295 5.59299409] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3179233986884356, 5.418146221618416] Optimization terminated successfully. Current function value: -9.881243 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.25179298 5.59299405] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3179233986884356, 5.6890535326993374] Optimization terminated successfully. Current function value: -9.881243 Iterations: 61 Function evaluations: 135 Tmp Lattice Constants: [3.25179298 5.59299413] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3179233986884356, 5.959960843780259] Optimization terminated successfully. Current function value: -9.881243 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.25179296 5.59299414] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3179233986884356, 6.230868154861178] Optimization terminated successfully. Current function value: -9.881243 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [3.25179296 5.5929941 ] Tmp Energy: -9.88124297833 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3179233986884356, 6.501775465942099] Optimization terminated successfully. Current function value: -9.881243 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.25179297 5.59299403] Tmp Energy: -9.88124297833 -------- Lattice Constants: [3.25179295 5.59299412] Energy: -9.88124297833 Lattice Constants: 3.25179294722 5.59299412355 [ { "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" [ "Bk" "Bk" ] } "a" { "source-value" 3.2517929472151126 "source-unit" "angstrom" } "c" { "source-value" 5.59299412355108 "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" 9.88124297833304 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Bk" "Bk" ] } "a" { "source-value" 3.2517929472151126 "source-unit" "angstrom" } "c" { "source-value" 5.59299412355108 "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" } } ]