Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_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: -2.845817 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.88633571] Tmp Energy: -2.845816748979598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.845817 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.8863357] Tmp Energy: -2.8458167489796 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.845817 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.88633571] Tmp Energy: -2.845816748979597 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.845817 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.88633569] Tmp Energy: -2.8458167489795954 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.845817 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.88633569] Tmp Energy: -2.8458167489795976 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.886335695534945, 3.7706931629022926] Optimization terminated successfully. Current function value: -2.846167 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.89637219 4.67927248] Tmp Energy: -2.8461674677849222 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.886335695534945, 4.006361485583685] Optimization terminated successfully. Current function value: -2.846167 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.89637217 4.6792724 ] Tmp Energy: -2.846167467784912 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.886335695534945, 4.242029808265079] Optimization terminated successfully. Current function value: -2.846167 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.8963722 4.67927244] Tmp Energy: -2.846167467784917 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.886335695534945, 4.4776981309464725] Optimization terminated successfully. Current function value: -2.846167 Iterations: 64 Function evaluations: 148 Tmp Lattice Constants: [2.89637213 4.67927252] Tmp Energy: -2.8461674677849116 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.886335695534945, 4.713366453627866] Optimization terminated successfully. Current function value: -2.846167 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.89637216 4.67927256] Tmp Energy: -2.8461674677849196 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.886335695534945, 4.949034776309259] Optimization terminated successfully. Current function value: -2.846167 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [2.89637221 4.67927235] Tmp Energy: -2.8461674677849165 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.886335695534945, 5.184703098990653] Optimization terminated successfully. Current function value: -2.846167 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.89637219 4.67927246] Tmp Energy: -2.8461674677849187 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.886335695534945, 5.420371421672045] Optimization terminated successfully. Current function value: -2.846167 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.89637218 4.6792725 ] Tmp Energy: -2.8461674677849165 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.886335695534945, 5.656039744353438] Optimization terminated successfully. Current function value: -2.846167 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.89637217 4.67927247] Tmp Energy: -2.846167467784915 -------- Lattice Constants: [2.89637219 4.67927248] Energy: -2.8461674677849222 Lattice Constants: 2.8963721945079213 4.679272480153216 [ { "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" 2.8963721945079213 "source-unit" "angstrom" } "c" { "source-value" 4.679272480153216 "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" 2.8461674677849222 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8963721945079213 "source-unit" "angstrom" } "c" { "source-value" 4.679272480153216 "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" } } ]