Element = Lattice = Model = Element: Rb Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -3.614433 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.34489441] Tmp Energy: -3.61443313479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.614433 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [4.34489442] Tmp Energy: -3.61443313479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.614433 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.34489441] Tmp Energy: -3.61443313479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.614433 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [4.34489437] Tmp Energy: -3.61443313479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.614433 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.34489436] Tmp Energy: -3.61443313479 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.344894363731148, 5.676146227965809] Optimization terminated successfully. Current function value: -3.672280 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [4.25829514 7.32415011] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.344894363731148, 6.030905367213671] Optimization terminated successfully. Current function value: -3.672280 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [4.25829515 7.32414991] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.344894363731148, 6.385664506461534] Optimization terminated successfully. Current function value: -3.672280 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.25829512 7.32415008] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.344894363731148, 6.740423645709397] Optimization terminated successfully. Current function value: -3.672280 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [4.25829511 7.32415002] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.344894363731148, 7.09518278495726] Optimization terminated successfully. Current function value: -3.672280 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.25829517 7.32415002] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.344894363731148, 7.449941924205124] Optimization terminated successfully. Current function value: -3.672280 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [4.25829512 7.32415009] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.344894363731148, 7.804701063452987] Optimization terminated successfully. Current function value: -3.672280 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [4.25829511 7.32415003] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.344894363731148, 8.15946020270085] Optimization terminated successfully. Current function value: -3.672280 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [4.25829516 7.32415005] Tmp Energy: -3.67227974143 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.344894363731148, 8.514219341948712] Optimization terminated successfully. Current function value: -3.672280 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [4.25829511 7.32415008] Tmp Energy: -3.67227974143 -------- Lattice Constants: [4.25829514 7.32415011] Energy: -3.67227974143 Lattice Constants: 4.25829513756 7.32415011369 [ { "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" [ "Rb" "Rb" ] } "a" { "source-value" 4.258295137561943 "source-unit" "angstrom" } "c" { "source-value" 7.324150113691839 "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" 3.672279741425383 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rb" "Rb" ] } "a" { "source-value" 4.258295137561943 "source-unit" "angstrom" } "c" { "source-value" 7.324150113691839 "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" } } ]