Element = Lattice = Model = Element: K 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: -0.922188 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.56995945] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.922188 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.56995945] Tmp Energy: -0.922188486536829 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.922188 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.56995945] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.922188 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.56995945] Tmp Energy: -0.922188486536829 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.922188 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.56995945] Tmp Energy: -0.9221884865368292 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.569959449768074, 5.970170025142377] Optimization terminated successfully. Current function value: -0.922188 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.56995945 7.46271255] Tmp Energy: -0.9221884865368293 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.569959449768074, 6.3433056517137745] Optimization terminated successfully. Current function value: -0.922188 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [4.56995945 7.46271252] Tmp Energy: -0.9221884865368293 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.569959449768074, 6.716441278285173] Optimization terminated successfully. Current function value: -0.922188 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [4.56995944 7.46271253] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.569959449768074, 7.089576904856571] Optimization terminated successfully. Current function value: -0.922188 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [4.56995945 7.46271253] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.569959449768074, 7.46271253142797] Optimization terminated successfully. Current function value: -0.922188 Iterations: 59 Function evaluations: 135 Tmp Lattice Constants: [4.56995945 7.46271253] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.569959449768074, 7.835848157999369] Optimization terminated successfully. Current function value: -0.922188 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [4.56995944 7.46271255] Tmp Energy: -0.9221884865368292 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.569959449768074, 8.208983784570767] Optimization terminated successfully. Current function value: -0.922188 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [4.56995945 7.46271249] Tmp Energy: -0.922188486536829 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.569959449768074, 8.582119411142164] Optimization terminated successfully. Current function value: -0.922188 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [4.56995944 7.46271249] Tmp Energy: -0.9221884865368289 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.569959449768074, 8.955255037713563] Optimization terminated successfully. Current function value: -0.922188 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [4.56995945 7.46271255] Tmp Energy: -0.9221884865368292 -------- Lattice Constants: [4.56995945 7.46271255] Energy: -0.9221884865368293 Lattice Constants: 4.569959445162115 7.4627125490479305 [ { "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" [ "K" "K" ] } "a" { "source-value" 4.569959445162115 "source-unit" "angstrom" } "c" { "source-value" 7.4627125490479305 "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" 0.9221884865368293 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.569959445162115 "source-unit" "angstrom" } "c" { "source-value" 7.4627125490479305 "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" } } ]