Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_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: -3.344336 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.88294875] Tmp Energy: -3.344336052011337 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.344336 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.88294878] Tmp Energy: -3.3443360520113354 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.344336 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.88294879] Tmp Energy: -3.3443360520113385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.344336 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.8829488] Tmp Energy: -3.344336052011336 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.344336 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88294884] Tmp Energy: -3.3443360520113274 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8829487934708595, 3.7662685325738714] Optimization terminated successfully. Current function value: -3.348236 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.86248541 4.81271641] Tmp Energy: -3.3482356661096557 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8829487934708595, 4.001660315859739] Optimization terminated successfully. Current function value: -3.348236 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.8624854 4.81271643] Tmp Energy: -3.3482356661096544 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8829487934708595, 4.237052099145606] Optimization terminated successfully. Current function value: -3.348236 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.86248543 4.81271647] Tmp Energy: -3.348235666109659 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8829487934708595, 4.472443882431472] Optimization terminated successfully. Current function value: -3.348236 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.86248543 4.81271644] Tmp Energy: -3.348235666109658 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8829487934708595, 4.707835665717339] Optimization terminated successfully. Current function value: -3.348236 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.86248543 4.81271647] Tmp Energy: -3.3482356661096566 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8829487934708595, 4.943227449003206] Optimization terminated successfully. Current function value: -3.348236 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.86248542 4.81271654] Tmp Energy: -3.3482356661096606 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8829487934708595, 5.178619232289074] Optimization terminated successfully. Current function value: -3.348236 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.86248539 4.81271649] Tmp Energy: -3.34823566610966 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8829487934708595, 5.41401101557494] Optimization terminated successfully. Current function value: -3.348236 Iterations: 69 Function evaluations: 157 Tmp Lattice Constants: [2.86248541 4.81271652] Tmp Energy: -3.3482356661096584 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8829487934708595, 5.649402798860807] Optimization terminated successfully. Current function value: -3.348236 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.86248541 4.81271657] Tmp Energy: -3.3482356661096575 -------- Lattice Constants: [2.86248542 4.81271654] Energy: -3.3482356661096606 Lattice Constants: 2.8624854211340316 4.8127165357935 [ { "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" 2.8624854211340316 "source-unit" "angstrom" } "c" { "source-value" 4.8127165357935 "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" 3.3482356661096606 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8624854211340316 "source-unit" "angstrom" } "c" { "source-value" 4.8127165357935 "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" } } ]