Element = Lattice = Model = Element: Au Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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: -3.799047 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.86816454] Tmp Energy: -3.7990474458185886 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.799047 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.86816454] Tmp Energy: -3.7990474458185903 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.799047 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.86816453] Tmp Energy: -3.799047445818586 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.799047 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.86816453] Tmp Energy: -3.7990474458185925 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.799047 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.86816451] Tmp Energy: -3.799047445818588 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.868164525681641, 3.746954446011605] Optimization terminated successfully. Current function value: -3.799047 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.86814557 4.68375621] Tmp Energy: -3.7990474470722724 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.868164525681641, 3.98113909888733] Optimization terminated successfully. Current function value: -3.799047 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.86814555 4.68375614] Tmp Energy: -3.799047447072259 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.868164525681641, 4.215323751763055] Optimization terminated successfully. Current function value: -3.799047 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.86814559 4.68375616] Tmp Energy: -3.7990474470722657 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.868164525681641, 4.44950840463878] Optimization terminated successfully. Current function value: -3.799047 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.86814559 4.68375622] Tmp Energy: -3.7990474470722666 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.868164525681641, 4.683693057514506] Optimization terminated successfully. Current function value: -3.799047 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.86814558 4.68375617] Tmp Energy: -3.7990474470722635 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.868164525681641, 4.917877710390232] Optimization terminated successfully. Current function value: -3.799047 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.86814558 4.68375618] Tmp Energy: -3.7990474470722675 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.868164525681641, 5.152062363265957] Optimization terminated successfully. Current function value: -3.799047 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.86814553 4.68375629] Tmp Energy: -3.7990474470722693 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.868164525681641, 5.386247016141682] Optimization terminated successfully. Current function value: -3.799047 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.86814554 4.68375629] Tmp Energy: -3.7990474470722657 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.868164525681641, 5.620431669017407] Optimization terminated successfully. Current function value: -3.799047 Iterations: 75 Function evaluations: 168 Tmp Lattice Constants: [2.86814557 4.68375634] Tmp Energy: -3.799047447072261 -------- Lattice Constants: [2.86814557 4.68375621] Energy: -3.7990474470722724 Lattice Constants: 2.868145572605164 4.6837562066973675 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.868145572605164 "source-unit" "angstrom" } "c" { "source-value" 4.6837562066973675 "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" 3.7990474470722724 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.868145572605164 "source-unit" "angstrom" } "c" { "source-value" 4.6837562066973675 "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" } } ]