Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 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: -4.438549 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.4594283] Tmp Energy: -4.438548503397357 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.438549 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.45942831] Tmp Energy: -4.438548503397391 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.438549 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.4594283] Tmp Energy: -4.438548503397376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.438549 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.45942832] Tmp Energy: -4.43854850339736 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.438549 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.45942829] Tmp Energy: -4.43854850339738 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4594283140264457, 3.2129836951030954] Optimization terminated successfully. Current function value: -4.446214 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [2.43015384 4.13997721] Tmp Energy: -4.446213701682822 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4594283140264457, 3.4137951760470386] Optimization terminated successfully. Current function value: -4.446214 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.43015383 4.13997708] Tmp Energy: -4.4462137016828125 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4594283140264457, 3.6146066569909823] Optimization terminated successfully. Current function value: -4.446214 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.43015382 4.13997716] Tmp Energy: -4.4462137016828205 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4594283140264457, 3.8154181379349255] Optimization terminated successfully. Current function value: -4.446214 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.43015374 4.13997727] Tmp Energy: -4.4462137016827965 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4594283140264457, 4.016229618878869] Optimization terminated successfully. Current function value: -4.446214 Iterations: 60 Function evaluations: 135 Tmp Lattice Constants: [2.43015385 4.13997713] Tmp Energy: -4.446213701682797 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4594283140264457, 4.217041099822813] Optimization terminated successfully. Current function value: -4.446214 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.43015377 4.13997736] Tmp Energy: -4.446213701682817 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4594283140264457, 4.417852580766756] Optimization terminated successfully. Current function value: -4.446214 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.43015379 4.1399772 ] Tmp Energy: -4.446213701682794 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4594283140264457, 4.618664061710699] Optimization terminated successfully. Current function value: -4.446214 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.43015387 4.13997706] Tmp Energy: -4.446213701682793 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4594283140264457, 4.819475542654643] Optimization terminated successfully. Current function value: -4.446214 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.4301538 4.1399773] Tmp Energy: -4.446213701682818 -------- Lattice Constants: [2.43015384 4.13997721] Energy: -4.446213701682822 Lattice Constants: 2.4301538384086037 4.139977210223326 [ { "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" 2.4301538384086037 "source-unit" "angstrom" } "c" { "source-value" 4.139977210223326 "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" 4.446213701682822 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4301538384086037 "source-unit" "angstrom" } "c" { "source-value" 4.139977210223326 "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" } } ]