Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 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: -4.352498 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.51801059] Tmp Energy: -4.35249784816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.352498 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.51801058] Tmp Energy: -4.35249784816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.352498 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.51801059] Tmp Energy: -4.35249784816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.352498 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.51801058] Tmp Energy: -4.35249784816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.352498 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.51801058] Tmp Energy: -4.35249784816 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5180105855106376, 3.289515254094811] Optimization terminated successfully. Current function value: -4.370795 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.47245397 4.24838796] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5180105855106376, 3.4951099574757367] Optimization terminated successfully. Current function value: -4.370795 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.47245395 4.24838796] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5180105855106376, 3.7007046608566627] Optimization terminated successfully. Current function value: -4.370795 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.47245395 4.24838793] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5180105855106376, 3.906299364237588] Optimization terminated successfully. Current function value: -4.370795 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.47245396 4.24838794] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5180105855106376, 4.111894067618514] Optimization terminated successfully. Current function value: -4.370795 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.47245394 4.24838792] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5180105855106376, 4.317488770999439] Optimization terminated successfully. Current function value: -4.370795 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.47245394 4.24838792] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5180105855106376, 4.523083474380366] Optimization terminated successfully. Current function value: -4.370795 Iterations: 68 Function evaluations: 139 Tmp Lattice Constants: [2.47245395 4.24838793] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5180105855106376, 4.7286781777612905] Optimization terminated successfully. Current function value: -4.370795 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.47245393 4.24838795] Tmp Energy: -4.37079514816 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5180105855106376, 4.934272881142216] Optimization terminated successfully. Current function value: -4.370795 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.47245393 4.24838791] Tmp Energy: -4.37079514816 -------- Lattice Constants: [2.47245395 4.24838796] Energy: -4.37079514816 Lattice Constants: 2.47245395313 4.24838795915 [ { "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" 2.4724539531290675 "source-unit" "angstrom" } "c" { "source-value" 4.248387959154168 "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" 4.370795148163436 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4724539531290675 "source-unit" "angstrom" } "c" { "source-value" 4.248387959154168 "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" } } ]