! Pwscf input file created with ciftopw.py ! Compound: BRh2 &control calculation = 'bands' prefix = 'BRh2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5211094362199997 celldm(2) = 1.3618090452261307 celldm(3) = 1.8693467336683418 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 376 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 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