Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 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: -3.069629 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86743462] Tmp Energy: -3.069629128000563 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.069629 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.86743462] Tmp Energy: -3.069629128000558 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.069629 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.86743462] Tmp Energy: -3.069629128000561 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.069629 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.86743462] Tmp Energy: -3.06962912800056 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.069629 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.86743463] Tmp Energy: -3.0696291280005656 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.867434626817703, 3.7460009101286795] Optimization terminated successfully. Current function value: -3.070086 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.88302882 4.63621649] Tmp Energy: -3.070086260088642 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.867434626817703, 3.9801259670117215] Optimization terminated successfully. Current function value: -3.070086 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.88302883 4.6362165 ] Tmp Energy: -3.0700862600886416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.867434626817703, 4.214251023894764] Optimization terminated successfully. Current function value: -3.070086 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.8830288 4.6362165] Tmp Energy: -3.0700862600886367 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.867434626817703, 4.448376080777806] Optimization terminated successfully. Current function value: -3.070086 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.88302888 4.63621642] Tmp Energy: -3.0700862600886367 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.867434626817703, 4.682501137660849] Optimization terminated successfully. Current function value: -3.070086 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.88302885 4.63621642] Tmp Energy: -3.0700862600886385 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.867434626817703, 4.916626194543892] Optimization terminated successfully. Current function value: -3.070086 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.88302886 4.63621639] Tmp Energy: -3.0700862600886385 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.867434626817703, 5.150751251426935] Optimization terminated successfully. Current function value: -3.070086 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [2.88302884 4.63621637] Tmp Energy: -3.07008626008864 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.867434626817703, 5.384876308309976] Optimization terminated successfully. Current function value: -3.070086 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.88302884 4.63621641] Tmp Energy: -3.0700862600886385 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.867434626817703, 5.619001365193019] Optimization terminated successfully. Current function value: -3.070086 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.88302879 4.63621649] Tmp Energy: -3.070086260088639 -------- Lattice Constants: [2.88302882 4.63621649] Energy: -3.070086260088642 Lattice Constants: 2.8830288177462164 4.636216491760765 [ { "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" 2.8830288177462164 "source-unit" "angstrom" } "c" { "source-value" 4.636216491760765 "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" 3.070086260088642 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8830288177462164 "source-unit" "angstrom" } "c" { "source-value" 4.636216491760765 "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" } } ]