Element = Lattice = Model = Element: Cm 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: -15.734882 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.2872879] Tmp Energy: -15.734881636817967 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -15.734882 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.2872879] Tmp Energy: -15.73488163681796 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -15.734882 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.28728789] Tmp Energy: -15.734881636817981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -15.734882 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.28728792] Tmp Energy: -15.734881636817905 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -15.734882 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.2872879] Tmp Energy: -15.734881636818 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2872879025526354, 4.294494932734884] Optimization terminated successfully. Current function value: -15.734882 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.28726601 5.36819008] Tmp Energy: -15.734881663923893 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2872879025526354, 4.562900866030815] Optimization terminated successfully. Current function value: -15.734882 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.28726606 5.36819001] Tmp Energy: -15.734881663923904 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2872879025526354, 4.831306799326745] Optimization terminated successfully. Current function value: -15.734882 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [3.28726607 5.36818995] Tmp Energy: -15.734881663923966 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2872879025526354, 5.099712732622675] Optimization terminated successfully. Current function value: -15.734882 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.28726602 5.36819009] Tmp Energy: -15.734881663923913 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2872879025526354, 5.3681186659186055] Optimization terminated successfully. Current function value: -15.734882 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.28726602 5.36819011] Tmp Energy: -15.734881663923854 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2872879025526354, 5.636524599214536] Optimization terminated successfully. Current function value: -15.734882 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.28726606 5.36819002] Tmp Energy: -15.734881663923884 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2872879025526354, 5.904930532510466] Optimization terminated successfully. Current function value: -15.734882 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.287266 5.36819007] Tmp Energy: -15.73488166392388 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2872879025526354, 6.173336465806396] Optimization terminated successfully. Current function value: -15.734882 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.28726602 5.36819015] Tmp Energy: -15.734881663923886 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2872879025526354, 6.441742399102327] Optimization terminated successfully. Current function value: -15.734882 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.28726606 5.36818996] Tmp Energy: -15.734881663923879 -------- Lattice Constants: [3.28726607 5.36818995] Energy: -15.734881663923966 Lattice Constants: 3.287266069497869 5.368189954695198 [ { "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" [ "Cm" "Cm" ] } "a" { "source-value" 3.287266069497869 "source-unit" "angstrom" } "c" { "source-value" 5.368189954695198 "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" 15.734881663923966 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cm" "Cm" ] } "a" { "source-value" 3.287266069497869 "source-unit" "angstrom" } "c" { "source-value" 5.368189954695198 "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" } } ]