Element = Lattice = Model = Element: Mo 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: -37.263589 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.99551659] Tmp Energy: -37.263589164726866 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -37.263589 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.9955166] Tmp Energy: -37.2635891647267 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -37.263589 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.9955166] Tmp Energy: -37.26358916472665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -37.263589 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.9955166] Tmp Energy: -37.26358916472675 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -37.263589 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.99551661] Tmp Energy: -37.26358916472672 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.995516585931184, 3.913326480840171] Optimization terminated successfully. Current function value: -37.263589 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.99549666 4.89172313] Tmp Energy: -37.26358922891932 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.995516585931184, 4.157909385892681] Optimization terminated successfully. Current function value: -37.263589 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.99549665 4.89172319] Tmp Energy: -37.26358922891944 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.995516585931184, 4.402492290945192] Optimization terminated successfully. Current function value: -37.263589 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.99549665 4.89172322] Tmp Energy: -37.263589228919386 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.995516585931184, 4.647075195997703] Optimization terminated successfully. Current function value: -37.263589 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.99549668 4.89172319] Tmp Energy: -37.263589228919436 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.995516585931184, 4.891658101050213] Optimization terminated successfully. Current function value: -37.263589 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.99549667 4.89172314] Tmp Energy: -37.26358922891942 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.995516585931184, 5.136241006102724] Optimization terminated successfully. Current function value: -37.263589 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.99549665 4.89172318] Tmp Energy: -37.26358922891937 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.995516585931184, 5.380823911155235] Optimization terminated successfully. Current function value: -37.263589 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.99549669 4.89172318] Tmp Energy: -37.263589228919436 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.995516585931184, 5.625406816207745] Optimization terminated successfully. Current function value: -37.263589 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.99549667 4.89172308] Tmp Energy: -37.26358922891933 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.995516585931184, 5.869989721260255] Optimization terminated successfully. Current function value: -37.263589 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.99549668 4.89172317] Tmp Energy: -37.26358922891946 -------- Lattice Constants: [2.99549668 4.89172317] Energy: -37.26358922891946 Lattice Constants: 2.9954966823440565 4.891723170184954 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.9954966823440565 "source-unit" "angstrom" } "c" { "source-value" 4.891723170184954 "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" 37.26358922891946 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.9954966823440565 "source-unit" "angstrom" } "c" { "source-value" 4.891723170184954 "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" } } ]