Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_Ackland_W__MO_141627196590_004 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: -8.439028 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.90407108] Tmp Energy: -8.4390280396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.439028 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.90407105] Tmp Energy: -8.4390280396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.439028 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.90407109] Tmp Energy: -8.4390280396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.439028 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.90407107] Tmp Energy: -8.4390280396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.439028 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.90407108] Tmp Energy: -8.4390280396 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9040710732340815, 3.7938625633067833] Optimization terminated successfully. Current function value: -8.469745 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.8385069 4.92217671] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9040710732340815, 4.030978973513457] Optimization terminated successfully. Current function value: -8.469745 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.83850692 4.92217667] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9040710732340815, 4.268095383720131] Optimization terminated successfully. Current function value: -8.469745 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.83850687 4.92217673] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9040710732340815, 4.505211793926804] Optimization terminated successfully. Current function value: -8.469745 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.83850693 4.92217673] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9040710732340815, 4.742328204133479] Optimization terminated successfully. Current function value: -8.469745 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.8385069 4.92217671] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9040710732340815, 4.979444614340153] Optimization terminated successfully. Current function value: -8.469745 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.83850689 4.92217681] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9040710732340815, 5.216561024546827] Optimization terminated successfully. Current function value: -8.469745 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.8385069 4.92217674] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9040710732340815, 5.4536774347535] Optimization terminated successfully. Current function value: -8.469745 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.83850689 4.92217673] Tmp Energy: -8.4697445834 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9040710732340815, 5.690793844960174] Optimization terminated successfully. Current function value: -8.469745 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.83850689 4.92217679] Tmp Energy: -8.4697445834 -------- Lattice Constants: [2.8385069 4.92217671] Energy: -8.4697445834 Lattice Constants: 2.83850690044 4.92217671051 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.8385069004352506 "source-unit" "angstrom" } "c" { "source-value" 4.922176710505186 "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" 8.469744583396718 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.8385069004352506 "source-unit" "angstrom" } "c" { "source-value" 4.922176710505186 "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" } } ]