Element = Lattice = Model = Element: Br Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -16.409584 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.33417047] Tmp Energy: -16.409583967696253 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -16.409584 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.33417047] Tmp Energy: -16.40958396769626 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -16.409584 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.33417048] Tmp Energy: -16.409583967696292 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -16.409584 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.33417044] Tmp Energy: -16.40958396769616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -16.409584 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.33417047] Tmp Energy: -16.409583967696303 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3341704670339816, 3.049347529017151] Optimization terminated successfully. Current function value: -16.409584 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.33415494 3.81173509] Tmp Energy: -16.40958399596454 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3341704670339816, 3.2399317495807227] Optimization terminated successfully. Current function value: -16.409584 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.33415495 3.81173506] Tmp Energy: -16.409583995964567 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3341704670339816, 3.430515970144295] Optimization terminated successfully. Current function value: -16.409584 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.33415495 3.81173511] Tmp Energy: -16.409583995964585 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3341704670339816, 3.6211001907078666] Optimization terminated successfully. Current function value: -16.409584 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.33415496 3.81173508] Tmp Energy: -16.409583995964542 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3341704670339816, 3.8116844112714388] Optimization terminated successfully. Current function value: -16.409584 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.33415494 3.81173512] Tmp Energy: -16.409583995964542 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3341704670339816, 4.002268631835011] Optimization terminated successfully. Current function value: -16.409584 Iterations: 76 Function evaluations: 153 Tmp Lattice Constants: [2.33415495 3.8117351 ] Tmp Energy: -16.409583995964535 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3341704670339816, 4.192852852398583] Optimization terminated successfully. Current function value: -16.409584 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.33415495 3.8117351 ] Tmp Energy: -16.409583995964525 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3341704670339816, 4.383437072962154] Optimization terminated successfully. Current function value: -16.409584 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.33415494 3.81173511] Tmp Energy: -16.40958399596462 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3341704670339816, 4.5740212935257265] Optimization terminated successfully. Current function value: -16.409584 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.33415496 3.81173509] Tmp Energy: -16.409583995964525 -------- Lattice Constants: [2.33415494 3.81173511] Energy: -16.40958399596462 Lattice Constants: 2.3341549423972294 3.8117351117200524 [ { "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" [ "Br" "Br" ] } "a" { "source-value" 2.3341549423972294 "source-unit" "angstrom" } "c" { "source-value" 3.8117351117200524 "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" 16.40958399596462 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Br" "Br" ] } "a" { "source-value" 2.3341549423972294 "source-unit" "angstrom" } "c" { "source-value" 3.8117351117200524 "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" } } ]