Element = Lattice = Model = Element: Ni Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ni__MO_381861218831_001 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: -4.138702 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.50211742] Tmp Energy: -4.13870150668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.138702 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 2.50211741] Tmp Energy: -4.13870150668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.138702 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.50211743] Tmp Energy: -4.13870150668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.138702 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.50211745] Tmp Energy: -4.13870150668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.138702 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.50211741] Tmp Energy: -4.13870150668 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.502117413585073, 3.2687525012350997] Optimization terminated successfully. Current function value: -4.148682 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 2.47367564 4.17611029] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.502117413585073, 3.473049532562293] Optimization terminated successfully. Current function value: -4.148682 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.47367564 4.17611016] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.502117413585073, 3.6773465638894871] Optimization terminated successfully. Current function value: -4.148682 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 2.47367564 4.17611014] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.502117413585073, 3.8816435952166803] Optimization terminated successfully. Current function value: -4.148682 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [ 2.47367566 4.17611016] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.502117413585073, 4.0859406265438745] Optimization terminated successfully. Current function value: -4.148682 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [ 2.47367563 4.17611019] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.502117413585073, 4.2902376578710681] Optimization terminated successfully. Current function value: -4.148682 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.47367566 4.17611015] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.502117413585073, 4.4945346891982627] Optimization terminated successfully. Current function value: -4.148682 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [ 2.47367569 4.17611018] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.502117413585073, 4.6988317205254555] Optimization terminated successfully. Current function value: -4.148682 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [ 2.47367561 4.17611017] Tmp Energy: -4.14868235932 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.502117413585073, 4.9031287518526492] Optimization terminated successfully. Current function value: -4.148682 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [ 2.47367562 4.17611021] Tmp Energy: -4.14868235932 -------- Lattice Constants: [ 2.47367566 4.17611015] Energy: -4.14868235932 Lattice Constants: 2.47367565663 4.17611014909 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4736756566283695 "source-unit" "angstrom" } "c" { "source-value" 4.1761101490903316 "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" 4.1486823593166422 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4736756566283695 "source-unit" "angstrom" } "c" { "source-value" 4.1761101490903316 "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" } } ]