Element = Lattice = Model = Element: Ga Lattice: hcp Model: Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 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: -2.696023 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.84242369] Tmp Energy: -2.69602334195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.696023 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.8424237] Tmp Energy: -2.69602334195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.696023 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.8424237] Tmp Energy: -2.69602334195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.696023 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.84242369] Tmp Energy: -2.69602334195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.696023 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.8424237] Tmp Energy: -2.69602334195 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8424236983759323, 3.7133267700350254] Optimization terminated successfully. Current function value: -2.748728 Iterations: 83 Function evaluations: 174 Tmp Lattice Constants: [2.79291646 4.90183862] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8424236983759323, 3.945409693162214] Optimization terminated successfully. Current function value: -2.748728 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.79291644 4.90183858] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8424236983759323, 4.1774926162894035] Optimization terminated successfully. Current function value: -2.748728 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.79291644 4.90183854] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8424236983759323, 4.4095755394165925] Optimization terminated successfully. Current function value: -2.748728 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [2.79291644 4.90183861] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8424236983759323, 4.641658462543782] Optimization terminated successfully. Current function value: -2.748728 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.79291644 4.90183861] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8424236983759323, 4.873741385670971] Optimization terminated successfully. Current function value: -2.748728 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [2.79291645 4.90183858] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8424236983759323, 5.1058243087981605] Optimization terminated successfully. Current function value: -2.748728 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.79291644 4.9018386 ] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8424236983759323, 5.337907231925349] Optimization terminated successfully. Current function value: -2.748728 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.79291646 4.90183857] Tmp Energy: -2.74872752068 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8424236983759323, 5.569990155052538] Optimization terminated successfully. Current function value: -2.748728 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [2.79291646 4.90183854] Tmp Energy: -2.74872752068 -------- Lattice Constants: [2.79291644 4.90183861] Energy: -2.74872752068 Lattice Constants: 2.79291644383 4.90183860644 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 2.792916443833267 "source-unit" "angstrom" } "c" { "source-value" 4.901838606444368 "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" 2.748727520682946 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.792916443833267 "source-unit" "angstrom" } "c" { "source-value" 4.901838606444368 "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" } } ]