! Pwscf input file created with ciftopw.py ! Compound: CuI &control calculation = 'bands' prefix = 'CuI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.4430367103890376 celldm(2) = 1.0000000000000000 celldm(3) = 1.1535573939917760 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1319692229091234 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 456 0.00000000 0.00000000 0.00000000 1.0 0.00817978 0.00817978 0.00000000 1.0 0.01635956 0.01635956 0.00000000 1.0 0.02453934 0.02453934 0.00000000 1.0 0.03271912 0.03271912 0.00000000 1.0 0.04089890 0.04089890 0.00000000 1.0 0.04907868 0.04907868 0.00000000 1.0 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