Element = Lattice = Model = Element: Al Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001 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: -2.861528 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [ 2.86264727] Tmp Energy: -2.86152805223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.861528 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.86264721] Tmp Energy: -2.86152805223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.861528 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.86264725] Tmp Energy: -2.86152805223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.861528 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.86264728] Tmp Energy: -2.86152805223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.861528 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.8626473] Tmp Energy: -2.86152805223 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8626472493633628, 3.7397467064117524] Optimization terminated successfully. Current function value: -2.867410 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [ 2.83097804 4.77540879] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8626472493633628, 3.9734808755624864] Optimization terminated successfully. Current function value: -2.867410 Iterations: 80 Function evaluations: 168 Tmp Lattice Constants: [ 2.83097807 4.77540879] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8626472493633628, 4.2072150447132213] Optimization terminated successfully. Current function value: -2.867410 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [ 2.83097809 4.77540884] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8626472493633628, 4.4409492138639557] Optimization terminated successfully. Current function value: -2.867410 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [ 2.83097811 4.77540876] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8626472493633628, 4.6746833830146901] Optimization terminated successfully. Current function value: -2.867410 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [ 2.83097807 4.77540874] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8626472493633628, 4.9084175521654245] Optimization terminated successfully. Current function value: -2.867410 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.83097808 4.77540882] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8626472493633628, 5.1421517213161598] Optimization terminated successfully. Current function value: -2.867410 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [ 2.83097811 4.77540883] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8626472493633628, 5.3758858904668934] Optimization terminated successfully. Current function value: -2.867410 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.83097808 4.77540883] Tmp Energy: -2.86741005513 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8626472493633628, 5.6096200596176278] Optimization terminated successfully. Current function value: -2.867410 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [ 2.83097804 4.77540886] Tmp Energy: -2.86741005513 -------- Lattice Constants: [ 2.83097808 4.77540883] Energy: -2.86741005513 Lattice Constants: 2.8309780765 4.77540883244 [ { "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" 2.8309780764966805 "source-unit" "angstrom" } "c" { "source-value" 4.7754088324402648 "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" 2.8674100551309167 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8309780764966805 "source-unit" "angstrom" } "c" { "source-value" 4.7754088324402648 "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" } } ]