! Pwscf input file created with ciftopw.py ! Compound: CrB &control calculation = 'bands' prefix = 'CrB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3639952685661481 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9346186313754323 celldm(5) = -0.9346186313754323 celldm(6) = 0.8692372627508647 nat = 8 ntyp = 2 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 429 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00657895 1.0 0.00000000 -0.00000000 0.01315789 1.0 0.00000000 0.00000000 0.01973684 1.0 0.00000000 -0.00000000 0.02631579 1.0 -0.00000000 0.00000000 0.03289474 1.0 0.00000000 0.00000000 0.03947368 1.0 0.00000000 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