Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_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: -3.272235 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.92299526] Tmp Energy: -3.27223465182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.272235 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.92299526] Tmp Energy: -3.27223465182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.272235 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.92299524] Tmp Energy: -3.27223465182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.272235 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.92299529] Tmp Energy: -3.27223465182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.272235 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.92299521] Tmp Energy: -3.27223465182 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.922995263547637, 3.818585022007333] Optimization terminated successfully. Current function value: -3.297059 Iterations: 80 Function evaluations: 172 Tmp Lattice Constants: [2.85600701 4.94885604] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.922995263547637, 4.057246585882791] Optimization terminated successfully. Current function value: -3.297059 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.85600702 4.94885609] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.922995263547637, 4.295908149758249] Optimization terminated successfully. Current function value: -3.297059 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.85600699 4.94885605] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.922995263547637, 4.534569713633707] Optimization terminated successfully. Current function value: -3.297059 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.85600697 4.94885593] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.922995263547637, 4.773231277509166] Optimization terminated successfully. Current function value: -3.297059 Iterations: 61 Function evaluations: 135 Tmp Lattice Constants: [2.85600701 4.94885602] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.922995263547637, 5.011892841384625] Optimization terminated successfully. Current function value: -3.297059 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.85600702 4.94885603] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.922995263547637, 5.2505544052600825] Optimization terminated successfully. Current function value: -3.297059 Iterations: 70 Function evaluations: 142 Tmp Lattice Constants: [2.85600698 4.94885608] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.922995263547637, 5.48921596913554] Optimization terminated successfully. Current function value: -3.297059 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.85600699 4.94885601] Tmp Energy: -3.29705907256 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.922995263547637, 5.727877533010999] Optimization terminated successfully. Current function value: -3.297059 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [2.85600699 4.94885598] Tmp Energy: -3.29705907256 -------- Lattice Constants: [2.85600701 4.94885604] Energy: -3.29705907256 Lattice Constants: 2.85600700687 4.94885603759 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.856007006870916 "source-unit" "angstrom" } "c" { "source-value" 4.9488560375912325 "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" 3.2970590725605433 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.856007006870916 "source-unit" "angstrom" } "c" { "source-value" 4.9488560375912325 "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" } } ]