Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004 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: -2.781516 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.91653568] Tmp Energy: -2.78151601831 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.781516 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.91653565] Tmp Energy: -2.78151601831 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.781516 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.91653571] Tmp Energy: -2.78151601831 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.781516 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.91653569] Tmp Energy: -2.78151601831 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.781516 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.91653571] Tmp Energy: -2.78151601831 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.916535679064694, 3.810146256176074] Optimization terminated successfully. Current function value: -2.794766 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.85928564 4.91750946] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.916535679064694, 4.048280397187079] Optimization terminated successfully. Current function value: -2.794766 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.85928569 4.91750934] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.916535679064694, 4.286414538198083] Optimization terminated successfully. Current function value: -2.794766 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.8592856 4.9175094] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.916535679064694, 4.524548679209087] Optimization terminated successfully. Current function value: -2.794766 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.85928566 4.91750931] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.916535679064694, 4.762682820220093] Optimization terminated successfully. Current function value: -2.794766 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.85928564 4.9175094 ] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.916535679064694, 5.000816961231098] Optimization terminated successfully. Current function value: -2.794766 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.85928566 4.91750932] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.916535679064694, 5.238951102242102] Optimization terminated successfully. Current function value: -2.794766 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.85928565 4.91750937] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.916535679064694, 5.477085243253106] Optimization terminated successfully. Current function value: -2.794766 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.85928561 4.91750936] Tmp Energy: -2.79476625363 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.916535679064694, 5.715219384264111] Optimization terminated successfully. Current function value: -2.794766 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.85928564 4.91750931] Tmp Energy: -2.79476625363 -------- Lattice Constants: [2.85928565 4.91750937] Energy: -2.79476625363 Lattice Constants: 2.85928565146 4.91750936541 [ { "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" 2.859285651457421 "source-unit" "angstrom" } "c" { "source-value" 4.917509365406743 "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" 2.794766253634596 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.859285651457421 "source-unit" "angstrom" } "c" { "source-value" 4.917509365406743 "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" } } ]