! Pwscf input file created with ciftopw.py ! Compound: SeBr &control calculation = 'bands' prefix = 'SeBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.9890665748980005 celldm(2) = 0.3482705503430892 celldm(3) = 0.5142837137655790 celldm(4) = 0.1237746694529434 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 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 0.01550725 0.50283434 1.0 0.00000000 0.03101449 0.50566869 1.0 0.00000000 0.04652174 0.50850303 1.0 0.00000000 0.06202899 0.51133737 1.0 0.00000000 0.07753623 0.51417172 1.0 0.00000000 0.09304348 0.51700606 1.0 0.00000000 0.10855072 0.51984040 1.0 0.00000000 0.12405797 0.52267475 1.0 0.00000000 0.13956522 0.52550909 1.0 0.00000000 0.15507246 0.52834344 1.0 0.00000000 0.17057971 0.53117778 1.0 0.00000000 0.18608696 0.53401212 1.0 0.00000000 0.20159420 0.53684647 1.0 0.00000000 0.21710145 0.53968081 1.0 0.00000000 0.23260870 0.54251515 1.0 0.00000000 0.24811594 0.54534950 1.0 0.00000000 0.26362319 0.54818384 1.0 0.00000000 0.27913044 0.55101818 1.0 0.00000000 0.29463768 0.55385253 1.0 0.00000000 0.31014493 0.55668687 1.0 0.00000000 0.32565217 0.55952121 1.0 0.00000000 0.34115942 0.56235556 1.0 0.00000000 0.35666667 0.56518990 1.0 0.00000000 0.37217391 0.56802424 1.0 0.00000000 0.38768116 0.57085859 1.0 0.00000000 0.40318841 0.57369293 1.0 0.00000000 0.41869565 0.57652727 1.0 0.00000000 0.43420290 0.57936162 1.0 0.00000000 0.44971015 0.58219596 1.0 0.00000000 0.46521739 0.58503031 1.0 0.00000000 0.46521739 0.58503031 1.0 0.00000000 0.47217391 0.56802424 1.0 0.00000000 0.47913044 0.55101818 1.0 0.00000000 0.48608696 0.53401212 1.0 0.00000000 0.49304348 0.51700606 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50695652 0.48299394 1.0 0.50000000 0.51391304 0.46598788 1.0 0.50000000 0.52086956 0.44898182 1.0 0.50000000 0.52782609 0.43197576 1.0 0.50000000 0.53478261 0.41496969 1.0 0.50000000 0.53478261 0.41496969 1.0 0.50000000 0.53285024 0.39191582 1.0 0.50000000 0.53091787 0.36886195 1.0 0.50000000 0.52898551 0.34580808 1.0 0.50000000 0.52705314 0.32275421 1.0 0.50000000 0.52512077 0.29970034 1.0 0.50000000 0.52318841 0.27664646 1.0 0.50000000 0.52125604 0.25359259 1.0 0.50000000 0.51932367 0.23053872 1.0 0.50000000 0.51739130 0.20748485 1.0 0.50000000 0.51545894 0.18443098 1.0 0.50000000 0.51352657 0.16137710 1.0 0.50000000 0.51159420 0.13832323 1.0 0.50000000 0.50966184 0.11526936 1.0 0.50000000 0.50772947 0.09221549 1.0 0.50000000 0.50579710 0.06916162 1.0 0.50000000 0.50386473 0.04610774 1.0 0.50000000 0.50193237 0.02305387 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50193237 0.02305387 1.0 0.00000000 0.50386473 0.04610774 1.0 0.00000000 0.50579710 0.06916162 1.0 0.00000000 0.50772947 0.09221549 1.0 0.00000000 0.50966184 0.11526936 1.0 0.00000000 0.51159420 0.13832323 1.0 0.00000000 0.51352657 0.16137710 1.0 0.00000000 0.51545894 0.18443098 1.0 0.00000000 0.51739130 0.20748485 1.0 0.00000000 0.51932367 0.23053872 1.0 0.00000000 0.52125604 0.25359259 1.0 0.00000000 0.52318841 0.27664646 1.0 0.00000000 0.52512077 0.29970034 1.0 0.00000000 0.52705314 0.32275421 1.0 0.00000000 0.52898551 0.34580808 1.0 0.00000000 0.53091787 0.36886195 1.0 0.00000000 0.53285024 0.39191582 1.0 0.00000000 0.53478261 0.41496969 1.0 0.50000000 0.46521739 0.58503031 1.0 0.50000000 0.44971015 0.58219596 1.0 0.50000000 0.43420290 0.57936162 1.0 0.50000000 0.41869565 0.57652727 1.0 0.50000000 0.40318841 0.57369293 1.0 0.50000000 0.38768116 0.57085859 1.0 0.50000000 0.37217391 0.56802424 1.0 0.50000000 0.35666667 0.56518990 1.0 0.50000000 0.34115942 0.56235556 1.0 0.50000000 0.32565217 0.55952121 1.0 0.50000000 0.31014493 0.55668687 1.0 0.50000000 0.29463768 0.55385253 1.0 0.50000000 0.27913044 0.55101818 1.0 0.50000000 0.26362319 0.54818384 1.0 0.50000000 0.24811594 0.54534950 1.0 0.50000000 0.23260870 0.54251515 1.0 0.50000000 0.21710145 0.53968081 1.0 0.50000000 0.20159420 0.53684647 1.0 0.50000000 0.18608696 0.53401212 1.0 0.50000000 0.17057971 0.53117778 1.0 0.50000000 0.15507246 0.52834344 1.0 0.50000000 0.13956522 0.52550909 1.0 0.50000000 0.12405797 0.52267475 1.0 0.50000000 0.10855072 0.51984040 1.0 0.50000000 0.09304348 0.51700606 1.0 0.50000000 0.07753623 0.51417172 1.0 0.50000000 0.06202899 0.51133737 1.0 0.50000000 0.04652174 0.50850303 1.0 0.50000000 0.03101449 0.50566869 1.0 0.50000000 0.01550725 0.50283434 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 0.04545455 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0