Element = Lattice = Model = Element: Cs Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.469408 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [4.74614439] Tmp Energy: -3.4694084034677344 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.469408 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.74614442] Tmp Energy: -3.4694084034677672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.469408 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [4.74614445] Tmp Energy: -3.4694084034677664 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.469408 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.74614449] Tmp Energy: -3.469408403467742 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.469408 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.7461444] Tmp Energy: -3.46940840346774 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.746144417033065, 6.200337102554741] Optimization terminated successfully. Current function value: -3.469408 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.74611286 7.75052457] Tmp Energy: -3.469408409444395 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.746144417033065, 6.587858171464412] Optimization terminated successfully. Current function value: -3.469408 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [4.7461129 7.75052459] Tmp Energy: -3.4694084094443918 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.746144417033065, 6.9753792403740835] Optimization terminated successfully. Current function value: -3.469408 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [4.74611285 7.75052459] Tmp Energy: -3.469408409444397 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.746144417033065, 7.362900309283755] Optimization terminated successfully. Current function value: -3.469408 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.7461129 7.75052449] Tmp Energy: -3.4694084094444095 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.746144417033065, 7.750421378193426] Optimization terminated successfully. Current function value: -3.469408 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [4.74611285 7.75052452] Tmp Energy: -3.469408409444399 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.746144417033065, 8.137942447103098] Optimization terminated successfully. Current function value: -3.469408 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [4.7461129 7.75052452] Tmp Energy: -3.4694084094444064 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.746144417033065, 8.525463516012769] Optimization terminated successfully. Current function value: -3.469408 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [4.74611288 7.75052443] Tmp Energy: -3.469408409444401 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.746144417033065, 8.91298458492244] Optimization terminated successfully. Current function value: -3.469408 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [4.74611287 7.75052452] Tmp Energy: -3.4694084094444055 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.746144417033065, 9.300505653832111] Optimization terminated successfully. Current function value: -3.469408 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [4.74611288 7.75052455] Tmp Energy: -3.469408409444392 -------- Lattice Constants: [4.7461129 7.75052449] Energy: -3.4694084094444095 Lattice Constants: 4.746112904735554 7.75052449059012 [ { "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" [ "Cs" "Cs" ] } "a" { "source-value" 4.746112904735554 "source-unit" "angstrom" } "c" { "source-value" 7.75052449059012 "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" 3.4694084094444095 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cs" "Cs" ] } "a" { "source-value" 4.746112904735554 "source-unit" "angstrom" } "c" { "source-value" 7.75052449059012 "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" } } ]