Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mishin_NiAl__MO_101214310689_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: -3.286830 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.90337997] Tmp Energy: -3.28682999032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.286830 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.90337994] Tmp Energy: -3.28682999032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.286830 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.90337996] Tmp Energy: -3.28682999032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.286830 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.90337995] Tmp Energy: -3.28682999032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.286830 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.90337996] Tmp Energy: -3.28682999032 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.903379965201023, 3.7929597035531124] Optimization terminated successfully. Current function value: -3.303941 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.83452056 5.00026142] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.903379965201023, 4.030019685025182] Optimization terminated successfully. Current function value: -3.303941 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.83452057 5.00026113] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.903379965201023, 4.267079666497252] Optimization terminated successfully. Current function value: -3.303941 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.8345206 5.00026121] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.903379965201023, 4.504139647969321] Optimization terminated successfully. Current function value: -3.303941 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.83452056 5.00026129] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.903379965201023, 4.7411996294413905] Optimization terminated successfully. Current function value: -3.303941 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.83452059 5.00026147] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.903379965201023, 4.97825961091346] Optimization terminated successfully. Current function value: -3.303941 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.8345206 5.00026133] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.903379965201023, 5.21531959238553] Optimization terminated successfully. Current function value: -3.303941 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.83452059 5.00026121] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.903379965201023, 5.452379573857598] Optimization terminated successfully. Current function value: -3.303941 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.83452051 5.00026151] Tmp Energy: -3.30394058025 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.903379965201023, 5.689439555329669] Optimization terminated successfully. Current function value: -3.303941 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.83452059 5.00026128] Tmp Energy: -3.30394058025 -------- Lattice Constants: [2.83452059 5.00026121] Energy: -3.30394058025 Lattice Constants: 2.83452058597 5.00026121042 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.834520585974445 "source-unit" "angstrom" } "c" { "source-value" 5.000261210415909 "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" 3.3039405802498782 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.834520585974445 "source-unit" "angstrom" } "c" { "source-value" 5.000261210415909 "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" } } ]