Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_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: -3.341691 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.85817957] Tmp Energy: -3.3416913603051364 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.341691 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.85817961] Tmp Energy: -3.3416913603051484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.341691 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.85817957] Tmp Energy: -3.3416913603051386 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.341691 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.85817961] Tmp Energy: -3.3416913603051444 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.341691 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.85817961] Tmp Energy: -3.341691360305136 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8581796053797, 3.7339102007518115] Optimization terminated successfully. Current function value: -3.342332 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.84345072 4.72083008] Tmp Energy: -3.34233229300732 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8581796053797, 3.9672795882987995] Optimization terminated successfully. Current function value: -3.342332 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.84345074 4.72083009] Tmp Energy: -3.3423322930073085 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8581796053797, 4.200648975845788] Optimization terminated successfully. Current function value: -3.342332 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.84345076 4.72082987] Tmp Energy: -3.3423322930073085 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8581796053797, 4.434018363392776] Optimization terminated successfully. Current function value: -3.342332 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [2.8434507 4.72082993] Tmp Energy: -3.342332293007311 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8581796053797, 4.667387750939764] Optimization terminated successfully. Current function value: -3.342332 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.84345073 4.72082994] Tmp Energy: -3.3423322930073156 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8581796053797, 4.900757138486752] Optimization terminated successfully. Current function value: -3.342332 Iterations: 76 Function evaluations: 166 Tmp Lattice Constants: [2.84345072 4.72083007] Tmp Energy: -3.34233229300732 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8581796053797, 5.134126526033741] Optimization terminated successfully. Current function value: -3.342332 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.84345075 4.72083002] Tmp Energy: -3.342332293007315 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8581796053797, 5.367495913580728] Optimization terminated successfully. Current function value: -3.342332 Iterations: 78 Function evaluations: 169 Tmp Lattice Constants: [2.84345062 4.72083024] Tmp Energy: -3.3423322930073125 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8581796053797, 5.600865301127717] Optimization terminated successfully. Current function value: -3.342332 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [2.84345072 4.72083012] Tmp Energy: -3.342332293007312 -------- Lattice Constants: [2.84345072 4.72083008] Energy: -3.34233229300732 Lattice Constants: 2.8434507201355474 4.72083007927762 [ { "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" 2.8434507201355474 "source-unit" "angstrom" } "c" { "source-value" 4.72083007927762 "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" 3.34233229300732 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8434507201355474 "source-unit" "angstrom" } "c" { "source-value" 4.72083007927762 "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" } } ]