! Pwscf input file created with ciftopw.py ! Compound: MnBr2 &control calculation = 'bands' prefix = 'MnBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8140696439754134 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 200 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.01724138 1.0 0.03448276 0.00000000 0.03448276 1.0 0.05172414 0.00000000 0.05172414 1.0 0.06896552 0.00000000 0.06896552 1.0 0.08620690 0.00000000 0.08620690 1.0 0.10344828 0.00000000 0.10344828 1.0 0.12068966 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