Element = Lattice = Model = Element: Bi 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: -16.054046 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.92293197] Tmp Energy: -16.0540462615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -16.054046 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.92293198] Tmp Energy: -16.0540462615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -16.054046 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.92293198] Tmp Energy: -16.0540462615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -16.054046 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.92293194] Tmp Energy: -16.0540462615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -16.054046 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.92293197] Tmp Energy: -16.0540462615 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9229319766163826, 3.818502344306555] Optimization terminated successfully. Current function value: -16.310981 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.86467423 4.92716063] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9229319766163826, 4.057158740825714] Optimization terminated successfully. Current function value: -16.310981 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.86467424 4.92716056] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9229319766163826, 4.295815137344874] Optimization terminated successfully. Current function value: -16.310981 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.86467425 4.9271605 ] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9229319766163826, 4.534471533864034] Optimization terminated successfully. Current function value: -16.310981 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.86467425 4.92716055] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9229319766163826, 4.773127930383193] Optimization terminated successfully. Current function value: -16.310981 Iterations: 63 Function evaluations: 135 Tmp Lattice Constants: [2.86467422 4.92716052] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9229319766163826, 5.011784326902353] Optimization terminated successfully. Current function value: -16.310981 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.86467422 4.92716056] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9229319766163826, 5.250440723421513] Optimization terminated successfully. Current function value: -16.310981 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.86467425 4.92716067] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9229319766163826, 5.489097119940672] Optimization terminated successfully. Current function value: -16.310981 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.86467422 4.92716048] Tmp Energy: -16.310980736 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9229319766163826, 5.727753516459832] Optimization terminated successfully. Current function value: -16.310981 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.86467423 4.92716058] Tmp Energy: -16.310980736 -------- Lattice Constants: [2.86467425 4.92716055] Energy: -16.310980736 Lattice Constants: 2.86467424514 4.92716055425 [ { "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" [ "Bi" "Bi" ] } "a" { "source-value" 2.8646742451442107 "source-unit" "angstrom" } "c" { "source-value" 4.927160554254767 "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" 16.31098073604596 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Bi" "Bi" ] } "a" { "source-value" 2.8646742451442107 "source-unit" "angstrom" } "c" { "source-value" 4.927160554254767 "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" } } ]