Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 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: -4.426822 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.48851657] Tmp Energy: -4.426822216351333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.426822 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.48851657] Tmp Energy: -4.426822216351341 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.426822 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.48851657] Tmp Energy: -4.426822216351333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.426822 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.48851659] Tmp Energy: -4.426822216351339 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.426822 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.48851658] Tmp Energy: -4.426822216351329 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.488516573235393, 3.2509844378058874] Optimization terminated successfully. Current function value: -4.426955 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.4847138 4.08100001] Tmp Energy: -4.426954833094641 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.488516573235393, 3.454170965168755] Optimization terminated successfully. Current function value: -4.426955 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.48471381 4.08099982] Tmp Energy: -4.42695483309465 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.488516573235393, 3.6573574925316232] Optimization terminated successfully. Current function value: -4.426955 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.48471377 4.08100001] Tmp Energy: -4.426954833094643 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.488516573235393, 3.860544019894491] Optimization terminated successfully. Current function value: -4.426955 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.48471379 4.08099993] Tmp Energy: -4.42695483309465 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.488516573235393, 4.063730547257359] Optimization terminated successfully. Current function value: -4.426955 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.48471379 4.08099996] Tmp Energy: -4.426954833094644 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.488516573235393, 4.266917074620228] Optimization terminated successfully. Current function value: -4.426955 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.48471381 4.08099991] Tmp Energy: -4.426954833094655 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.488516573235393, 4.470103601983095] Optimization terminated successfully. Current function value: -4.426955 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.48471382 4.08099989] Tmp Energy: -4.426954833094647 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.488516573235393, 4.673290129345962] Optimization terminated successfully. Current function value: -4.426955 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.48471382 4.08099982] Tmp Energy: -4.426954833094646 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.488516573235393, 4.876476656708831] Optimization terminated successfully. Current function value: -4.426955 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.4847138 4.08099978] Tmp Energy: -4.4269548330946416 -------- Lattice Constants: [2.48471381 4.08099991] Energy: -4.426954833094655 Lattice Constants: 2.4847138059043083 4.080999909044053 [ { "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" 2.4847138059043083 "source-unit" "angstrom" } "c" { "source-value" 4.080999909044053 "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" 4.426954833094655 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4847138059043083 "source-unit" "angstrom" } "c" { "source-value" 4.080999909044053 "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" } } ]