Element = Lattice = Model = Element: Au Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 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: -3.744778 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.88782474] Tmp Energy: -3.74477826347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.744778 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.88782474] Tmp Energy: -3.74477826347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.744778 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.88782474] Tmp Energy: -3.74477826347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.744778 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.88782474] Tmp Energy: -3.74477826347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.744778 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.88782474] Tmp Energy: -3.74477826347 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8878247439861302, 3.7726384476530579] Optimization terminated successfully. Current function value: -3.753797 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 2.8411255 4.86185704] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8878247439861302, 4.008428350631374] Optimization terminated successfully. Current function value: -3.753797 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.8411255 4.86185702] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8878247439861302, 4.2442182536096897] Optimization terminated successfully. Current function value: -3.753797 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 2.84112549 4.86185703] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8878247439861302, 4.4800081565880054] Optimization terminated successfully. Current function value: -3.753797 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [ 2.84112546 4.86185707] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8878247439861302, 4.715798059566322] Optimization terminated successfully. Current function value: -3.753797 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.84112546 4.86185703] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8878247439861302, 4.9515879625446386] Optimization terminated successfully. Current function value: -3.753797 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.84112545 4.86185707] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8878247439861302, 5.1873778655229543] Optimization terminated successfully. Current function value: -3.753797 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [ 2.84112545 4.86185708] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8878247439861302, 5.42316776850127] Optimization terminated successfully. Current function value: -3.753797 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [ 2.84112548 4.86185709] Tmp Energy: -3.75379670784 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8878247439861302, 5.6589576714795866] Optimization terminated successfully. Current function value: -3.753797 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [ 2.84112549 4.86185703] Tmp Energy: -3.75379670784 -------- Lattice Constants: [ 2.8411255 4.86185702] Energy: -3.75379670784 Lattice Constants: 2.84112550173 4.86185702144 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.8411255017310939 "source-unit" "angstrom" } "c" { "source-value" 4.8618570214422157 "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" 3.7537967078422714 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8411255017310939 "source-unit" "angstrom" } "c" { "source-value" 4.8618570214422157 "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" } } ]