! Pwscf input file created with ciftopw.py ! Compound: CrI2 &control calculation = 'bands' prefix = 'CrI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0441545169564836 celldm(2) = 1.0000000000000002 celldm(3) = 3.1838593198240961 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5770681418154384 nat = 6 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 0.00621655 0.00621655 0.00000000 1.0 0.01243310 0.01243310 0.00000000 1.0 0.01864965 0.01864965 0.00000000 1.0 0.02486620 0.02486620 0.00000000 1.0 0.03108275 0.03108275 0.00000000 1.0 0.03729929 0.03729929 0.00000000 1.0 0.04351584 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