! Pwscf input file created with pymatgen.py ! Compound: BrF3 &control calculation = 'bands' prefix = 'BrF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5841258060192374 celldm(2) = 1.0000000000000000 celldm(3) = 1.4551381316582264 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3090318289371818 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.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 366 0.00000000 0.00000000 0.00000000 1.0 0.00848804 0.00848804 0.00000000 1.0 0.01697607 0.01697607 0.00000000 1.0 0.02546411 0.02546411 0.00000000 1.0 0.03395215 0.03395215 0.00000000 1.0 0.04244019 0.04244019 0.00000000 1.0 0.05092822 0.05092822 0.00000000 1.0 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