! Pwscf input file created with ciftopw.py ! Compound: BRh &control calculation = 'bands' prefix = 'BRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.2068509665120217 celldm(2) = 1.0000000000000002 celldm(3) = 1.3213481097756778 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4952772035854322 nat = 4 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 528 0.00000000 0.00000000 0.00000000 1.0 0.00522478 0.00522478 0.00000000 1.0 0.01044957 0.01044957 0.00000000 1.0 0.01567435 0.01567435 0.00000000 1.0 0.02089913 0.02089913 0.00000000 1.0 0.02612392 0.02612392 0.00000000 1.0 0.03134870 0.03134870 0.00000000 1.0 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