! Pwscf input file created with ciftopw.py ! Compound: CrB4 &control calculation = 'bands' prefix = 'CrB4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3627009960912693 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7294700119834340 celldm(5) = -0.2586880209051982 celldm(6) = -0.0118419671113677 nat = 5 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 516 0.00000000 0.00000000 0.00000000 1.0 -0.00454919 0.00454919 0.00454919 1.0 -0.00909837 0.00909837 0.00909837 1.0 -0.01364756 0.01364756 0.01364756 1.0 -0.01819674 0.01819674 0.01819674 1.0 -0.02274593 0.02274593 0.02274593 1.0 -0.02729511 0.02729511 0.02729511 1.0 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