! Pwscf input file created with ciftopw.py ! Compound: K4Br2O &control calculation = 'bands' prefix = 'K4Br2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7411659644885091 celldm(2) = 0.9218639455083107 celldm(3) = 0.5480271270144398 celldm(4) = 0.1486193081106620 celldm(5) = 0.4110203452608298 celldm(6) = 0.8404165330655511 nat = 7 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 345 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.01388889 1.0 0.02777778 -0.00000000 0.02777778 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.06944444 -0.00000000 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