Element = Lattice = Model = Element: Er Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -5.702370 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.73266654] Tmp Energy: -5.70237004529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.702370 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.73266657] Tmp Energy: -5.70237004529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.702370 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.73266659] Tmp Energy: -5.70237004529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.702370 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.73266659] Tmp Energy: -5.70237004529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.702370 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.73266658] Tmp Energy: -5.70237004529 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7326665869913995, 4.876335209634628] Optimization terminated successfully. Current function value: -5.793633 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.6582698 6.29212306] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7326665869913995, 5.181106160236792] Optimization terminated successfully. Current function value: -5.793633 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [3.6582698 6.29212305] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7326665869913995, 5.485877110838956] Optimization terminated successfully. Current function value: -5.793633 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.65826977 6.29212302] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7326665869913995, 5.79064806144112] Optimization terminated successfully. Current function value: -5.793633 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.65826982 6.29212299] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7326665869913995, 6.095419012043284] Optimization terminated successfully. Current function value: -5.793633 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.65826981 6.29212302] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7326665869913995, 6.400189962645449] Optimization terminated successfully. Current function value: -5.793633 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [3.65826976 6.29212307] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7326665869913995, 6.704960913247613] Optimization terminated successfully. Current function value: -5.793633 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.65826979 6.29212305] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7326665869913995, 7.009731863849776] Optimization terminated successfully. Current function value: -5.793633 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.6582698 6.29212301] Tmp Energy: -5.79363269827 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7326665869913995, 7.314502814451941] Optimization terminated successfully. Current function value: -5.793633 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.65826979 6.29212301] Tmp Energy: -5.79363269827 -------- Lattice Constants: [3.65826979 6.29212301] Energy: -5.79363269827 Lattice Constants: 3.65826979429 6.29212300871 [ { "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" [ "Er" "Er" ] } "a" { "source-value" 3.6582697942899536 "source-unit" "angstrom" } "c" { "source-value" 6.292123008713059 "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" 5.793632698266726 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Er" "Er" ] } "a" { "source-value" 3.6582697942899536 "source-unit" "angstrom" } "c" { "source-value" 6.292123008713059 "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" } } ]