Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_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: -4.500876 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50851088] Tmp Energy: -4.50087585629574 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.500876 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.50851089] Tmp Energy: -4.500875856295739 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.500876 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.50851091] Tmp Energy: -4.500875856295736 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.500876 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.50851089] Tmp Energy: -4.500875856295742 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.500876 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.50851088] Tmp Energy: -4.500875856295741 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5085108923260124, 3.277104906886638] Optimization terminated successfully. Current function value: -4.506995 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.48259327 4.18568787] Tmp Energy: -4.506995104695855 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5085108923260124, 3.4819239635670525] Optimization terminated successfully. Current function value: -4.506995 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.48259329 4.1856879 ] Tmp Energy: -4.506995104695853 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5085108923260124, 3.686743020247467] Optimization terminated successfully. Current function value: -4.506995 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.48259327 4.1856879 ] Tmp Energy: -4.506995104695854 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5085108923260124, 3.891562076927882] Optimization terminated successfully. Current function value: -4.506995 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.48259326 4.18568792] Tmp Energy: -4.506995104695854 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5085108923260124, 4.096381133608297] Optimization terminated successfully. Current function value: -4.506995 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [2.48259327 4.1856879 ] Tmp Energy: -4.506995104695856 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5085108923260124, 4.301200190288712] Optimization terminated successfully. Current function value: -4.506995 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.48259326 4.1856879 ] Tmp Energy: -4.506995104695856 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5085108923260124, 4.506019246969127] Optimization terminated successfully. Current function value: -4.506995 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.48259328 4.18568786] Tmp Energy: -4.506995104695852 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5085108923260124, 4.710838303649541] Optimization terminated successfully. Current function value: -4.506995 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.48259327 4.18568789] Tmp Energy: -4.506995104695853 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5085108923260124, 4.9156573603299565] Optimization terminated successfully. Current function value: -4.506995 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.48259328 4.18568787] Tmp Energy: -4.506995104695853 -------- Lattice Constants: [2.48259327 4.1856879 ] Energy: -4.506995104695856 Lattice Constants: 2.4825932650555558 4.185687904066651 [ { "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" 2.4825932650555558 "source-unit" "angstrom" } "c" { "source-value" 4.185687904066651 "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" 4.506995104695856 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4825932650555558 "source-unit" "angstrom" } "c" { "source-value" 4.185687904066651 "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" } } ]