Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_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: -3.382117 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86317433] Tmp Energy: -3.3821173518399146 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.382117 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.86317433] Tmp Energy: -3.38211735183991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.382117 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86317435] Tmp Energy: -3.3821173518399013 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.382117 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.86317437] Tmp Energy: -3.3821173518399132 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.382117 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86317427] Tmp Energy: -3.3821173518399013 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8631743304431465, 3.7404352822509765] Optimization terminated successfully. Current function value: -3.383142 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.84507981 4.74620874] Tmp Energy: -3.383142376718981 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8631743304431465, 3.974212487391662] Optimization terminated successfully. Current function value: -3.383142 Iterations: 74 Function evaluations: 165 Tmp Lattice Constants: [2.84507981 4.74620867] Tmp Energy: -3.38314237671898 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8631743304431465, 4.207989692532348] Optimization terminated successfully. Current function value: -3.383142 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.84507973 4.7462088 ] Tmp Energy: -3.3831423767189728 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8631743304431465, 4.441766897673034] Optimization terminated successfully. Current function value: -3.383142 Iterations: 65 Function evaluations: 147 Tmp Lattice Constants: [2.84507974 4.74620883] Tmp Energy: -3.383142376718973 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8631743304431465, 4.675544102813721] Optimization terminated successfully. Current function value: -3.383142 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.84507975 4.74620877] Tmp Energy: -3.383142376718986 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8631743304431465, 4.909321307954407] Optimization terminated successfully. Current function value: -3.383142 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.84507978 4.74620876] Tmp Energy: -3.3831423767189848 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8631743304431465, 5.143098513095093] Optimization terminated successfully. Current function value: -3.383142 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.84507973 4.74620885] Tmp Energy: -3.383142376718975 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8631743304431465, 5.3768757182357785] Optimization terminated successfully. Current function value: -3.383142 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.84507977 4.74620871] Tmp Energy: -3.3831423767189817 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8631743304431465, 5.610652923376464] Optimization terminated successfully. Current function value: -3.383142 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.84507984 4.74620857] Tmp Energy: -3.383142376718981 -------- Lattice Constants: [2.84507975 4.74620877] Energy: -3.383142376718986 Lattice Constants: 2.8450797545390065 4.746208774172876 [ { "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" 2.8450797545390065 "source-unit" "angstrom" } "c" { "source-value" 4.746208774172876 "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" 3.383142376718986 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8450797545390065 "source-unit" "angstrom" } "c" { "source-value" 4.746208774172876 "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" } } ]