! Pwscf input file created with ciftopw.py ! Compound: CsBrF4 &control calculation = 'bands' prefix = 'CsBrF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2987012873307755 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7220716297625951 celldm(5) = -0.5924616429875755 celldm(6) = 0.3145332727501706 nat = 12 ntyp = 3 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 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 -0.00890755 0.00890755 0.00890755 1.0 -0.01781511 0.01781511 0.01781511 1.0 -0.02672266 0.02672266 0.02672266 1.0 -0.03563022 0.03563022 0.03563022 1.0 -0.04453777 0.04453777 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