Element = Lattice = Model = Element: Cs Lattice: hcp Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_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: -0.793392 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.30539216] Tmp Energy: -0.7933924694227322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.793392 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.30539216] Tmp Energy: -0.7933924694227322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.793392 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.30539215] Tmp Energy: -0.7933924694227323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.793392 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.30539215] Tmp Energy: -0.7933924694227322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.793392 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [4.30539215] Tmp Energy: -0.7933924694227323 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.305392154492438, 5.6245407579138105] Optimization terminated successfully. Current function value: -0.793392 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [4.30539215 7.03067597] Tmp Energy: -0.7933924694227326 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.305392154492438, 5.976074555283423] Optimization terminated successfully. Current function value: -0.793392 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [4.30539216 7.03067595] Tmp Energy: -0.7933924694227324 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.305392154492438, 6.327608352653037] Optimization terminated successfully. Current function value: -0.793392 Iterations: 79 Function evaluations: 159 Tmp Lattice Constants: [4.30539217 7.03067594] Tmp Energy: -0.7933924694227323 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.305392154492438, 6.679142150022649] Optimization terminated successfully. Current function value: -0.793392 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.30539216 7.03067593] Tmp Energy: -0.7933924694227324 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.305392154492438, 7.030675947392263] Optimization terminated successfully. Current function value: -0.793392 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [4.30539215 7.03067595] Tmp Energy: -0.7933924694227323 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.305392154492438, 7.382209744761877] Optimization terminated successfully. Current function value: -0.793392 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [4.30539215 7.03067597] Tmp Energy: -0.7933924694227323 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.305392154492438, 7.7337435421314895] Optimization terminated successfully. Current function value: -0.793392 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [4.30539216 7.03067595] Tmp Energy: -0.7933924694227324 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.305392154492438, 8.085277339501102] Optimization terminated successfully. Current function value: -0.793392 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [4.30539216 7.03067597] Tmp Energy: -0.7933924694227323 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.305392154492438, 8.436811136870714] Optimization terminated successfully. Current function value: -0.793392 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [4.30539216 7.03067597] Tmp Energy: -0.7933924694227323 -------- Lattice Constants: [4.30539215 7.03067597] Energy: -0.7933924694227326 Lattice Constants: 4.305392149844643 7.030675973828083 [ { "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" 4.305392149844643 "source-unit" "angstrom" } "c" { "source-value" 7.030675973828083 "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" 0.7933924694227326 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cs" "Cs" ] } "a" { "source-value" 4.305392149844643 "source-unit" "angstrom" } "c" { "source-value" 7.030675973828083 "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" } } ]