! Pwscf input file created with ciftopw.py ! Compound: K3B6BrO10 &control calculation = 'bands' prefix = 'K3B6BrO10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3668141868313182 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.1945643241186461 celldm(5) = -0.1945643241186461 celldm(6) = -0.1945643241186461 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.01131250 -0.01571452 0.01131250 1.0 0.02262501 -0.03142905 0.02262501 1.0 0.03393751 -0.04714357 0.03393751 1.0 0.04525002 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