! Pwscf input file created with pymatgen.py ! Compound: CIN &control calculation = 'bands' prefix = 'CIN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3830478017131256 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1991603632271726 celldm(5) = -0.1991603632271726 celldm(6) = -0.1991603632271726 nat = 3 ntyp = 3 ecutwfc = 54.00000000 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_MT_PBE_v_3_oleg_edit.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 365 0.00000000 0.00000000 0.00000000 1.0 0.00758106 -0.01060076 0.00758106 1.0 0.01516212 -0.02120151 0.01516212 1.0 0.02274319 -0.03180227 0.02274319 1.0 0.03032425 -0.04240302 0.03032425 1.0 0.03790531 -0.05300378 0.03790531 1.0 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