! Pwscf input file created with ciftopw.py ! Compound: CrCl3 &control calculation = 'bands' prefix = 'CrCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6978553362495656 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6090040840424691 celldm(5) = 0.6090040840424691 celldm(6) = 0.6090040840424692 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 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