! Pwscf input file created with ciftopw.py ! Compound: Y3BrO4 &control calculation = 'bands' prefix = 'Y3BrO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6981770789554993 celldm(2) = 1.0000000000000000 celldm(3) = 1.8744318337262977 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7846845075529603 nat = 16 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 310 0.00000000 0.00000000 0.00000000 1.0 0.00636731 0.00636731 0.00000000 1.0 0.01273462 0.01273462 0.00000000 1.0 0.01910192 0.01910192 0.00000000 1.0 0.02546923 0.02546923 0.00000000 1.0 0.03183654 0.03183654 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