! Pwscf input file created with ciftopw.py ! Compound: SbBr(OF3)2 &control calculation = 'bands' prefix = 'SbBrxOF3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9203485452332014 celldm(2) = 1.2547241641863363 celldm(3) = 1.7382501557416763 celldm(4) = 0.6849286991557798 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 227 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02267590 0.52151662 1.0 0.00000000 0.04535180 0.54303323 1.0 0.00000000 0.06802771 0.56454985 1.0 0.00000000 0.09070361 0.58606646 1.0 0.00000000 0.11337951 0.60758308 1.0 0.00000000 0.13605541 0.62909969 1.0 0.00000000 0.15873132 0.65061631 1.0 0.00000000 0.18140722 0.67213292 1.0 0.00000000 0.20408312 0.69364954 1.0 0.00000000 0.22675902 0.71516615 1.0 0.00000000 0.24943493 0.73668277 1.0 0.00000000 0.27211083 0.75819938 1.0 0.00000000 0.29478673 0.77971600 1.0 0.00000000 0.31746263 0.80123262 1.0 0.00000000 0.34013854 0.82274923 1.0 0.00000000 0.36281444 0.84426585 1.0 0.00000000 0.38549034 0.86578246 1.0 0.00000000 0.40816624 0.88729908 1.0 0.00000000 0.43084214 0.90881569 1.0 0.00000000 0.45351805 0.93033231 1.0 0.00000000 0.47619395 0.95184892 1.0 0.00000000 0.47619395 0.95184892 1.0 0.00000000 0.47732757 0.93033231 1.0 0.00000000 0.47846119 0.90881569 1.0 0.00000000 0.47959481 0.88729908 1.0 0.00000000 0.48072844 0.86578246 1.0 0.00000000 0.48186206 0.84426585 1.0 0.00000000 0.48299568 0.82274923 1.0 0.00000000 0.48412930 0.80123262 1.0 0.00000000 0.48526292 0.77971600 1.0 0.00000000 0.48639654 0.75819938 1.0 0.00000000 0.48753016 0.73668277 1.0 0.00000000 0.48866379 0.71516615 1.0 0.00000000 0.48979741 0.69364954 1.0 0.00000000 0.49093103 0.67213292 1.0 0.00000000 0.49206465 0.65061631 1.0 0.00000000 0.49319827 0.62909969 1.0 0.00000000 0.49433189 0.60758308 1.0 0.00000000 0.49546551 0.58606646 1.0 0.00000000 0.49659914 0.56454985 1.0 0.00000000 0.49773276 0.54303323 1.0 0.00000000 0.49886638 0.52151662 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50113362 0.47848338 1.0 0.50000000 0.50226724 0.45696677 1.0 0.50000000 0.50340086 0.43545015 1.0 0.50000000 0.50453449 0.41393354 1.0 0.50000000 0.50566811 0.39241692 1.0 0.50000000 0.50680173 0.37090031 1.0 0.50000000 0.50793535 0.34938369 1.0 0.50000000 0.50906897 0.32786708 1.0 0.50000000 0.51020259 0.30635046 1.0 0.50000000 0.51133621 0.28483385 1.0 0.50000000 0.51246984 0.26331723 1.0 0.50000000 0.51360346 0.24180062 1.0 0.50000000 0.51473708 0.22028400 1.0 0.50000000 0.51587070 0.19876738 1.0 0.50000000 0.51700432 0.17725077 1.0 0.50000000 0.51813794 0.15573415 1.0 0.50000000 0.51927156 0.13421754 1.0 0.50000000 0.52040519 0.11270092 1.0 0.50000000 0.52153881 0.09118431 1.0 0.50000000 0.52267243 0.06966769 1.0 0.50000000 0.52380605 0.04815108 1.0 0.50000000 0.52380605 0.04815108 1.0 0.50000000 0.51190303 0.02407554 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.51190303 0.02407554 1.0 0.00000000 0.52380605 0.04815108 1.0 0.50000000 0.47619395 0.95184892 1.0 0.50000000 0.45351805 0.93033231 1.0 0.50000000 0.43084214 0.90881569 1.0 0.50000000 0.40816624 0.88729908 1.0 0.50000000 0.38549034 0.86578246 1.0 0.50000000 0.36281444 0.84426585 1.0 0.50000000 0.34013854 0.82274923 1.0 0.50000000 0.31746263 0.80123262 1.0 0.50000000 0.29478673 0.77971600 1.0 0.50000000 0.27211083 0.75819938 1.0 0.50000000 0.24943493 0.73668277 1.0 0.50000000 0.22675902 0.71516615 1.0 0.50000000 0.20408312 0.69364954 1.0 0.50000000 0.18140722 0.67213292 1.0 0.50000000 0.15873132 0.65061631 1.0 0.50000000 0.13605541 0.62909969 1.0 0.50000000 0.11337951 0.60758308 1.0 0.50000000 0.09070361 0.58606646 1.0 0.50000000 0.06802771 0.56454985 1.0 0.50000000 0.04535180 0.54303323 1.0 0.50000000 0.02267590 0.52151662 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47727273 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43181818 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.38636364 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34090909 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.29545455 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.20454545 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.15909091 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.11363636 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.06818182 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.02272727 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.05357143 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08928571 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.16071429 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.19642857 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.23214286 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26785714 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30357143 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33928571 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.41071429 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.44642857 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0