Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_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: -2.614961 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.84534707] Tmp Energy: -2.6149612931297432 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.614961 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.84534703] Tmp Energy: -2.6149612931297495 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.614961 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.84534701] Tmp Energy: -2.6149612931297272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.614961 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.84534704] Tmp Energy: -2.6149612931297512 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.614961 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.84534703] Tmp Energy: -2.6149612931297397 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.845347042335198, 3.717145810591211] Optimization terminated successfully. Current function value: -2.615868 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.82515287 4.74791317] Tmp Energy: -2.615868104346966 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.845347042335198, 3.9494674237531613] Optimization terminated successfully. Current function value: -2.615868 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.82515289 4.74791314] Tmp Energy: -2.61586810434698 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.845347042335198, 4.181789036915112] Optimization terminated successfully. Current function value: -2.615868 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.82515283 4.74791325] Tmp Energy: -2.6158681043469656 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.845347042335198, 4.414110650077062] Optimization terminated successfully. Current function value: -2.615868 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.82515285 4.74791326] Tmp Energy: -2.6158681043469643 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.845347042335198, 4.646432263239014] Optimization terminated successfully. Current function value: -2.615868 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.82515295 4.74791288] Tmp Energy: -2.615868104346977 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.845347042335198, 4.878753876400965] Optimization terminated successfully. Current function value: -2.615868 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.82515289 4.74791314] Tmp Energy: -2.6158681043469776 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.845347042335198, 5.111075489562915] Optimization terminated successfully. Current function value: -2.615868 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.82515294 4.74791279] Tmp Energy: -2.6158681043469656 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.845347042335198, 5.3433971027248655] Optimization terminated successfully. Current function value: -2.615868 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.82515295 4.74791325] Tmp Energy: -2.615868104346966 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.845347042335198, 5.575718715886816] Optimization terminated successfully. Current function value: -2.615868 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.82515293 4.74791319] Tmp Energy: -2.6158681043469665 -------- Lattice Constants: [2.82515289 4.74791314] Energy: -2.61586810434698 Lattice Constants: 2.8251528918829774 4.7479131351078525 [ { "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" 2.8251528918829774 "source-unit" "angstrom" } "c" { "source-value" 4.7479131351078525 "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" 2.61586810434698 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8251528918829774 "source-unit" "angstrom" } "c" { "source-value" 4.7479131351078525 "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" } } ]