Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 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: -2.848141 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.89859303] Tmp Energy: -2.848141208230479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.848141 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.89859305] Tmp Energy: -2.8481412082304796 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.848141 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.89859303] Tmp Energy: -2.848141208230474 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.848141 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.89859303] Tmp Energy: -2.848141208230474 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.848141 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.89859306] Tmp Energy: -2.8481412082304756 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.898593052104116, 3.786706106470197] Optimization terminated successfully. Current function value: -2.849060 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.88325369 4.78184058] Tmp Energy: -2.8490600653616864 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.898593052104116, 4.023375238124584] Optimization terminated successfully. Current function value: -2.849060 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.8832537 4.78184057] Tmp Energy: -2.849060065361681 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.898593052104116, 4.260044369778971] Optimization terminated successfully. Current function value: -2.849060 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.88325369 4.7818405 ] Tmp Energy: -2.8490600653616847 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.898593052104116, 4.496713501433358] Optimization terminated successfully. Current function value: -2.849060 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.88325364 4.78184059] Tmp Energy: -2.849060065361695 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.898593052104116, 4.7333826330877455] Optimization terminated successfully. Current function value: -2.849060 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.88325369 4.78184054] Tmp Energy: -2.849060065361688 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.898593052104116, 4.970051764742133] Optimization terminated successfully. Current function value: -2.849060 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.88325365 4.7818406 ] Tmp Energy: -2.8490600653616904 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.898593052104116, 5.20672089639652] Optimization terminated successfully. Current function value: -2.849060 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.88325369 4.78184041] Tmp Energy: -2.8490600653616798 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.898593052104116, 5.443390028050907] Optimization terminated successfully. Current function value: -2.849060 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.88325365 4.78184059] Tmp Energy: -2.8490600653616833 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.898593052104116, 5.680059159705294] Optimization terminated successfully. Current function value: -2.849060 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.88325363 4.78184054] Tmp Energy: -2.8490600653616824 -------- Lattice Constants: [2.88325364 4.78184059] Energy: -2.849060065361695 Lattice Constants: 2.8832536416140884 4.781840586618859 [ { "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" 2.8832536416140884 "source-unit" "angstrom" } "c" { "source-value" 4.781840586618859 "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" 2.849060065361695 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8832536416140884 "source-unit" "angstrom" } "c" { "source-value" 4.781840586618859 "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" } } ]