Element = Lattice = Model = Element: Ru Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -16.335395 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.83989866] Tmp Energy: -16.335394913890852 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -16.335395 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.83989867] Tmp Energy: -16.335394913890898 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -16.335395 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.83989865] Tmp Energy: -16.335394913890784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -16.335395 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.83989867] Tmp Energy: -16.33539491389087 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -16.335395 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.83989866] Tmp Energy: -16.335394913890813 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8398986670188604, 3.71002808288337] Optimization terminated successfully. Current function value: -16.335395 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.83987979 4.63759679] Tmp Energy: -16.335394942031357 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8398986670188604, 3.94190483806358] Optimization terminated successfully. Current function value: -16.335395 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.83987979 4.6375968 ] Tmp Energy: -16.335394942031307 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8398986670188604, 4.173781593243791] Optimization terminated successfully. Current function value: -16.335395 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [2.83987979 4.63759683] Tmp Energy: -16.33539494203133 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8398986670188604, 4.4056583484240015] Optimization terminated successfully. Current function value: -16.335395 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.83987982 4.63759674] Tmp Energy: -16.335394942031265 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8398986670188604, 4.637535103604212] Optimization terminated successfully. Current function value: -16.335395 Iterations: 67 Function evaluations: 139 Tmp Lattice Constants: [2.83987979 4.63759681] Tmp Energy: -16.335394942031346 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8398986670188604, 4.869411858784423] Optimization terminated successfully. Current function value: -16.335395 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.83987979 4.63759681] Tmp Energy: -16.33539494203132 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8398986670188604, 5.101288613964634] Optimization terminated successfully. Current function value: -16.335395 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.83987979 4.6375968 ] Tmp Energy: -16.335394942031332 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8398986670188604, 5.333165369144844] Optimization terminated successfully. Current function value: -16.335395 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.83987978 4.63759684] Tmp Energy: -16.335394942031296 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8398986670188604, 5.565042124325054] Optimization terminated successfully. Current function value: -16.335395 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.8398798 4.63759678] Tmp Energy: -16.335394942031293 -------- Lattice Constants: [2.83987979 4.63759679] Energy: -16.335394942031357 Lattice Constants: 2.8398797885602387 4.637596785612315 [ { "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" [ "Ru" "Ru" ] } "a" { "source-value" 2.8398797885602387 "source-unit" "angstrom" } "c" { "source-value" 4.637596785612315 "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" 16.335394942031357 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ru" "Ru" ] } "a" { "source-value" 2.8398797885602387 "source-unit" "angstrom" } "c" { "source-value" 4.637596785612315 "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" } } ]