Element = Lattice = Model = Element: Ag Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_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: -3.004461 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.88011028] Tmp Energy: -3.004460753536369 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.004461 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.88011025] Tmp Energy: -3.004460753536354 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.004461 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.88011025] Tmp Energy: -3.0044607535363625 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.004461 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.88011026] Tmp Energy: -3.004460753536365 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.004461 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88011026] Tmp Energy: -3.0044607535363705 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8801102634053684, 3.762560292424537] Optimization terminated successfully. Current function value: -3.004461 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [2.88023438 4.70279537] Tmp Energy: -3.0044608592590794 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8801102634053684, 3.9977203107010704] Optimization terminated successfully. Current function value: -3.004461 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.88023444 4.70279527] Tmp Energy: -3.00446085925907 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8801102634053684, 4.232880328977604] Optimization terminated successfully. Current function value: -3.004461 Iterations: 71 Function evaluations: 145 Tmp Lattice Constants: [2.88023441 4.70279533] Tmp Energy: -3.004460859259088 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8801102634053684, 4.468040347254138] Optimization terminated successfully. Current function value: -3.004461 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.88023439 4.70279534] Tmp Energy: -3.0044608592590656 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8801102634053684, 4.703200365530671] Optimization terminated successfully. Current function value: -3.004461 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.8802344 4.70279538] Tmp Energy: -3.004460859259074 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8801102634053684, 4.938360383807205] Optimization terminated successfully. Current function value: -3.004461 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.88023442 4.70279537] Tmp Energy: -3.0044608592590736 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8801102634053684, 5.173520402083739] Optimization terminated successfully. Current function value: -3.004461 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.88023442 4.70279534] Tmp Energy: -3.0044608592590794 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8801102634053684, 5.408680420360271] Optimization terminated successfully. Current function value: -3.004461 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.88023442 4.7027953 ] Tmp Energy: -3.004460859259071 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8801102634053684, 5.643840438636805] Optimization terminated successfully. Current function value: -3.004461 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.8802344 4.70279536] Tmp Energy: -3.004460859259083 -------- Lattice Constants: [2.88023441 4.70279533] Energy: -3.004460859259088 Lattice Constants: 2.8802344127838806 4.7027953306008206 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8802344127838806 "source-unit" "angstrom" } "c" { "source-value" 4.7027953306008206 "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" 3.004460859259088 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8802344127838806 "source-unit" "angstrom" } "c" { "source-value" 4.7027953306008206 "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" } } ]