! Pwscf input file created with pymatgen.py ! Compound: CI4 &control calculation = 'bands' prefix = 'CI4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4458910942499781 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5265259009078458 celldm(5) = -0.5265259009078458 celldm(6) = 0.0530518018156914 nat = 5 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01428571 1.0 -0.00000000 -0.00000000 0.02857143 1.0 -0.00000000 -0.00000000 0.04285714 1.0 -0.00000000 -0.00000000 0.05714286 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 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