Element = Lattice = Model = Element: Rb 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: -0.837208 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [4.93892743] Tmp Energy: -0.8372078557294024 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.837208 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.93892744] Tmp Energy: -0.8372078557294022 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.837208 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.93892743] Tmp Energy: -0.8372078557294024 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.837208 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.93892742] Tmp Energy: -0.8372078557294024 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.837208 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.93892742] Tmp Energy: -0.8372078557294023 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.938927434384828, 6.452187781800574] Optimization terminated successfully. Current function value: -0.837208 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.93892743 8.06523473] Tmp Energy: -0.8372078557294024 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.938927434384828, 6.855449518163109] Optimization terminated successfully. Current function value: -0.837208 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [4.93892742 8.06523473] Tmp Energy: -0.8372078557294025 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.938927434384828, 7.258711254525645] Optimization terminated successfully. Current function value: -0.837208 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [4.93892742 8.06523472] Tmp Energy: -0.8372078557294023 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.938927434384828, 7.661972990888181] Optimization terminated successfully. Current function value: -0.837208 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [4.93892743 8.06523473] Tmp Energy: -0.8372078557294023 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.938927434384828, 8.065234727250717] Optimization terminated successfully. Current function value: -0.837208 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [4.93892743 8.06523473] Tmp Energy: -0.8372078557294024 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.938927434384828, 8.468496463613253] Optimization terminated successfully. Current function value: -0.837208 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [4.93892742 8.06523472] Tmp Energy: -0.8372078557294023 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.938927434384828, 8.871758199975789] Optimization terminated successfully. Current function value: -0.837208 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [4.93892743 8.06523468] Tmp Energy: -0.8372078557294023 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.938927434384828, 9.275019936338323] Optimization terminated successfully. Current function value: -0.837208 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [4.93892741 8.06523468] Tmp Energy: -0.8372078557294023 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.938927434384828, 9.67828167270086] Optimization terminated successfully. Current function value: -0.837208 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [4.93892742 8.06523472] Tmp Energy: -0.8372078557294025 -------- Lattice Constants: [4.93892742 8.06523473] Energy: -0.8372078557294025 Lattice Constants: 4.938927419585097 8.06523472652808 [ { "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" 4.938927419585097 "source-unit" "angstrom" } "c" { "source-value" 8.06523472652808 "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" 0.8372078557294025 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rb" "Rb" ] } "a" { "source-value" 4.938927419585097 "source-unit" "angstrom" } "c" { "source-value" 8.06523472652808 "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" } } ]