Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_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: -2.845798 Iterations: 38 Function evaluations: 78 Tmp Lattice Constants: [2.88645623] Tmp Energy: -2.845797676840896 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.845798 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.8864562] Tmp Energy: -2.845797676840887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.845798 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.88645619] Tmp Energy: -2.8457976768408866 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.845798 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.88645621] Tmp Energy: -2.8457976768408875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.845798 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.88645619] Tmp Energy: -2.845797676840893 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.886456228233877, 3.770850626160801] Optimization terminated successfully. Current function value: -2.846149 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.8964067 4.67935911] Tmp Energy: -2.8461492951549716 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.886456228233877, 4.00652879029585] Optimization terminated successfully. Current function value: -2.846149 Iterations: 71 Function evaluations: 159 Tmp Lattice Constants: [2.89640673 4.67935908] Tmp Energy: -2.8461492951549725 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.886456228233877, 4.242206954430901] Optimization terminated successfully. Current function value: -2.846149 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.89640667 4.67935919] Tmp Energy: -2.84614929515497 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.886456228233877, 4.4778851185659505] Optimization terminated successfully. Current function value: -2.846149 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.89640671 4.67935919] Tmp Energy: -2.8461492951549707 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.886456228233877, 4.713563282701001] Optimization terminated successfully. Current function value: -2.846149 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.89640675 4.67935897] Tmp Energy: -2.8461492951549694 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.886456228233877, 4.9492414468360515] Optimization terminated successfully. Current function value: -2.846149 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.89640675 4.67935903] Tmp Energy: -2.84614929515497 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.886456228233877, 5.184919610971101] Optimization terminated successfully. Current function value: -2.846149 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.8964067 4.67935904] Tmp Energy: -2.8461492951549747 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.886456228233877, 5.420597775106151] Optimization terminated successfully. Current function value: -2.846149 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.89640676 4.67935894] Tmp Energy: -2.84614929515497 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.886456228233877, 5.656275939241201] Optimization terminated successfully. Current function value: -2.846149 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.8964067 4.6793591] Tmp Energy: -2.846149295154976 -------- Lattice Constants: [2.8964067 4.6793591] Energy: -2.846149295154976 Lattice Constants: 2.8964067026336573 4.679359103183581 [ { "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" 2.8964067026336573 "source-unit" "angstrom" } "c" { "source-value" 4.679359103183581 "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" 2.846149295154976 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8964067026336573 "source-unit" "angstrom" } "c" { "source-value" 4.679359103183581 "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" } } ]