Element = Lattice = Model = Element: W Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_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: -8.915939 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.80677102] Tmp Energy: -8.915939021535227 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.915939 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.80677102] Tmp Energy: -8.915939021535271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.915939 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.80677099] Tmp Energy: -8.91593902153525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.915939 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.80677099] Tmp Energy: -8.915939021535246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.915939 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.80677101] Tmp Energy: -8.915939021535259 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8067710192641244, 3.666750305081898] Optimization terminated successfully. Current function value: -8.915939 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.80689417 4.58303596] Tmp Energy: -8.915939349405098 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8067710192641244, 3.8959221991495165] Optimization terminated successfully. Current function value: -8.915939 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.80689418 4.58303599] Tmp Energy: -8.915939349405079 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8067710192641244, 4.125094093217135] Optimization terminated successfully. Current function value: -8.915939 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.80689416 4.58303595] Tmp Energy: -8.915939349405095 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8067710192641244, 4.354265987284753] Optimization terminated successfully. Current function value: -8.915939 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.80689419 4.58303592] Tmp Energy: -8.915939349405107 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8067710192641244, 4.583437881352372] Optimization terminated successfully. Current function value: -8.915939 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.8068942 4.58303591] Tmp Energy: -8.915939349405084 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8067710192641244, 4.8126097754199915] Optimization terminated successfully. Current function value: -8.915939 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.80689423 4.58303593] Tmp Energy: -8.915939349405063 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8067710192641244, 5.04178166948761] Optimization terminated successfully. Current function value: -8.915939 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.80689417 4.58303601] Tmp Energy: -8.915939349405074 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8067710192641244, 5.270953563555228] Optimization terminated successfully. Current function value: -8.915939 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.80689417 4.58303601] Tmp Energy: -8.915939349405098 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8067710192641244, 5.500125457622847] Optimization terminated successfully. Current function value: -8.915939 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.80689416 4.58303601] Tmp Energy: -8.915939349405097 -------- Lattice Constants: [2.80689419 4.58303592] Energy: -8.915939349405107 Lattice Constants: 2.8068941940771923 4.583035921033858 [ { "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" 2.8068941940771923 "source-unit" "angstrom" } "c" { "source-value" 4.583035921033858 "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" 8.915939349405107 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.8068941940771923 "source-unit" "angstrom" } "c" { "source-value" 4.583035921033858 "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" } } ]