Element = Lattice = Model = Element: Mn Lattice: hcp Model: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_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: -8.994192 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.46710255] Tmp Energy: -8.994192331941703 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.994192 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.4671025] Tmp Energy: -8.99419233194157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.994192 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.46710255] Tmp Energy: -8.9941923319417 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.994192 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.46710255] Tmp Energy: -8.994192331941656 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.994192 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.46710258] Tmp Energy: -8.994192331941644 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4671025462448615, 3.223009270091227] Optimization terminated successfully. Current function value: -8.997796 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.44874698 4.08798194] Tmp Energy: -8.997796325052974 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4671025462448615, 3.424447349471928] Optimization terminated successfully. Current function value: -8.997796 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.44874705 4.0879818 ] Tmp Energy: -8.997796325052917 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4671025462448615, 3.62588542885263] Optimization terminated successfully. Current function value: -8.997796 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.44874696 4.08798209] Tmp Energy: -8.997796325052906 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4671025462448615, 3.8273235082333312] Optimization terminated successfully. Current function value: -8.997796 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.44874694 4.08798222] Tmp Energy: -8.997796325052901 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4671025462448615, 4.028761587614033] Optimization terminated successfully. Current function value: -8.997796 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.44874704 4.08798175] Tmp Energy: -8.99779632505292 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4671025462448615, 4.230199666994735] Optimization terminated successfully. Current function value: -8.997796 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.44874708 4.08798178] Tmp Energy: -8.997796325052848 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4671025462448615, 4.431637746375437] Optimization terminated successfully. Current function value: -8.997796 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.44874702 4.08798184] Tmp Energy: -8.997796325052953 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4671025462448615, 4.633075825756138] Optimization terminated successfully. Current function value: -8.997796 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.44874706 4.08798181] Tmp Energy: -8.997796325052956 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4671025462448615, 4.8345139051368395] Optimization terminated successfully. Current function value: -8.997796 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.44874707 4.0879817 ] Tmp Energy: -8.997796325052862 -------- Lattice Constants: [2.44874698 4.08798194] Energy: -8.997796325052974 Lattice Constants: 2.4487469808280196 4.087981943043138 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.4487469808280196 "source-unit" "angstrom" } "c" { "source-value" 4.087981943043138 "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" 8.997796325052974 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.4487469808280196 "source-unit" "angstrom" } "c" { "source-value" 4.087981943043138 "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" } } ]