Element = Lattice = Model = Element: W Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_003 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: -8.831602 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.80977286] Tmp Energy: -8.831602377717095 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.831602 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.80977286] Tmp Energy: -8.831602377717106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.831602 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.80977286] Tmp Energy: -8.831602377717086 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.831602 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.80977286] Tmp Energy: -8.831602377717076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.831602 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.80977286] Tmp Energy: -8.831602377717108 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8097728572785847, 3.6706718898423873] Optimization terminated successfully. Current function value: -8.831613 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.81046353 4.58608157] Tmp Energy: -8.83161265831287 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8097728572785847, 3.900088882957536] Optimization terminated successfully. Current function value: -8.831613 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.8104635 4.58608163] Tmp Energy: -8.831612658312865 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8097728572785847, 4.1295058760726855] Optimization terminated successfully. Current function value: -8.831613 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.81046349 4.58608171] Tmp Energy: -8.83161265831286 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8097728572785847, 4.358922869187834] Optimization terminated successfully. Current function value: -8.831613 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.81046352 4.58608163] Tmp Energy: -8.831612658312872 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8097728572785847, 4.588339862302984] Optimization terminated successfully. Current function value: -8.831613 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.81046351 4.58608167] Tmp Energy: -8.831612658312864 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8097728572785847, 4.817756855418134] Optimization terminated successfully. Current function value: -8.831613 Iterations: 70 Function evaluations: 143 Tmp Lattice Constants: [2.81046354 4.58608159] Tmp Energy: -8.831612658312851 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8097728572785847, 5.047173848533283] Optimization terminated successfully. Current function value: -8.831613 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.81046352 4.58608163] Tmp Energy: -8.831612658312864 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8097728572785847, 5.2765908416484315] Optimization terminated successfully. Current function value: -8.831613 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.81046354 4.58608155] Tmp Energy: -8.831612658312846 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8097728572785847, 5.50600783476358] Optimization terminated successfully. Current function value: -8.831613 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.8104635 4.5860816] Tmp Energy: -8.831612658312867 -------- Lattice Constants: [2.81046352 4.58608163] Energy: -8.831612658312872 Lattice Constants: 2.8104635178070265 4.586081628879217 [ { "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" 2.8104635178070265 "source-unit" "angstrom" } "c" { "source-value" 4.586081628879217 "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" 8.831612658312872 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.8104635178070265 "source-unit" "angstrom" } "c" { "source-value" 4.586081628879217 "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" } } ]