Element = Lattice = Model = Element: F 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: -0.819308 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.85637171] Tmp Energy: -0.819307547730733 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.819308 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.8563717] Tmp Energy: -0.819307547730733 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.819308 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.85637172] Tmp Energy: -0.819307547730733 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.819308 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.85637172] Tmp Energy: -0.8193075477307331 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.819308 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.8563717] Tmp Energy: -0.8193075477307331 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.856371721939654, 5.037942921200152] Optimization terminated successfully. Current function value: -0.819308 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.85637172 6.29742859] Tmp Energy: -0.819307547730733 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.856371721939654, 5.352814353775162] Optimization terminated successfully. Current function value: -0.819308 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.85637173 6.2974286 ] Tmp Energy: -0.819307547730733 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.856371721939654, 5.667685786350171] Optimization terminated successfully. Current function value: -0.819308 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.8563717 6.29742862] Tmp Energy: -0.8193075477307331 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.856371721939654, 5.98255721892518] Optimization terminated successfully. Current function value: -0.819308 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.85637168 6.29742868] Tmp Energy: -0.8193075477307328 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.856371721939654, 6.29742865150019] Optimization terminated successfully. Current function value: -0.819308 Iterations: 62 Function evaluations: 133 Tmp Lattice Constants: [3.85637171 6.29742864] Tmp Energy: -0.8193075477307334 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.856371721939654, 6.6123000840751995] Optimization terminated successfully. Current function value: -0.819308 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.85637171 6.29742864] Tmp Energy: -0.8193075477307331 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.856371721939654, 6.927171516650209] Optimization terminated successfully. Current function value: -0.819308 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.85637172 6.29742861] Tmp Energy: -0.819307547730733 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.856371721939654, 7.242042949225218] Optimization terminated successfully. Current function value: -0.819308 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.85637171 6.29742863] Tmp Energy: -0.8193075477307332 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.856371721939654, 7.556914381800228] Optimization terminated successfully. Current function value: -0.819308 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.85637172 6.29742857] Tmp Energy: -0.8193075477307328 -------- Lattice Constants: [3.85637171 6.29742864] Energy: -0.8193075477307334 Lattice Constants: 3.8563717135648155 6.297428637272256 [ { "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" [ "F" "F" ] } "a" { "source-value" 3.8563717135648155 "source-unit" "angstrom" } "c" { "source-value" 6.297428637272256 "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" 0.8193075477307334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "F" "F" ] } "a" { "source-value" 3.8563717135648155 "source-unit" "angstrom" } "c" { "source-value" 6.297428637272256 "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" } } ]