! Pwscf input file created with ciftopw.py ! Compound: Sr(BrO3)2 &control calculation = 'bands' prefix = 'SrxBrO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1887653563540699 celldm(2) = 1.0000000000000000 celldm(3) = 1.0636041062166357 celldm(4) = 0.2735616246414675 celldm(5) = 0.2735616246414675 celldm(6) = -0.4107073289737777 nat = 18 ntyp = 3 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 0.01107600 0.01107600 0.00322269 1.0 0.02215201 0.02215201 0.00644538 1.0 0.03322801 0.03322801 0.00966806 1.0 0.04430402 0.04430402 0.01289075 1.0 0.05538002 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