Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_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: -4.071582 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.52555976] Tmp Energy: -4.0715820734644605 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.071582 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.52555976] Tmp Energy: -4.071582073464464 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.590715 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.92421255] Tmp Energy: -2.5907147345896755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.590715 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.92421258] Tmp Energy: -2.590714734589674 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.590715 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.92421255] Tmp Energy: -2.5907147345896777 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.525559760443864, 5.9121665138984225] Optimization terminated successfully. Current function value: -4.071582 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [4.52555976 7.39020811] Tmp Energy: -4.071582073464461 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.525559760443864, 6.281676921017073] Optimization terminated successfully. Current function value: -4.071582 Iterations: 75 Function evaluations: 166 Tmp Lattice Constants: [4.52555971 7.39020824] Tmp Energy: -4.0715820734644605 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.525559760443864, 6.651187328135725] Optimization terminated successfully. Current function value: -4.071582 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.52555974 7.3902082 ] Tmp Energy: -4.071582073464461 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.525559760443864, 7.020697735254376] Optimization terminated successfully. Current function value: -4.071582 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [4.52555974 7.39020812] Tmp Energy: -4.071582073464461 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.525559760443864, 7.3902081423730275] Optimization terminated successfully. Current function value: -4.071582 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [4.52555976 7.39020814] Tmp Energy: -4.071582073464461 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.525559760443864, 7.759718549491679] Optimization terminated successfully. Current function value: -4.071582 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [4.52555976 7.39020801] Tmp Energy: -4.0715820734644605 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.525559760443864, 8.129228956610332] Optimization terminated successfully. Current function value: -4.071582 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [4.52555974 7.39020817] Tmp Energy: -4.071582073464461 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.525559760443864, 8.498739363728982] Optimization terminated successfully. Current function value: -4.071582 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [4.52555972 7.39020823] Tmp Energy: -4.0715820734644605 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.525559760443864, 8.868249770847633] Optimization terminated successfully. Current function value: -4.071582 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [4.52555973 7.39020818] Tmp Energy: -4.0715820734644605 -------- Lattice Constants: [4.52555976 7.39020811] Energy: -4.071582073464461 Lattice Constants: 4.525559756892779 7.390208106192826 [ { "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" 4.525559756892779 "source-unit" "angstrom" } "c" { "source-value" 7.390208106192826 "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" 4.071582073464461 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 4.525559756892779 "source-unit" "angstrom" } "c" { "source-value" 7.390208106192826 "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" } } ]