! Pwscf input file created with ciftopw.py ! Compound: Mg(BrO3)2 &control calculation = 'bands' prefix = 'MgxBrO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9450452724621119 celldm(2) = 1.0000000000000000 celldm(3) = 0.9966704570091667 celldm(4) = 0.0494971489626162 celldm(5) = 0.0494971489626162 celldm(6) = 0.3147397894539252 nat = 9 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.00000000 1.0 0.03225806 0.03225806 -0.00000000 1.0 0.04838710 0.04838710 -0.00000000 1.0 0.06451613 0.06451613 -0.00000000 1.0 0.08064516 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