! Pwscf input file created with ciftopw.py ! Compound: HC3Cl2 &control calculation = 'bands' prefix = 'HC3Cl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1839823197824000 celldm(2) = 2.4954229797979788 celldm(3) = 2.7980061026936029 celldm(4) = -0.0361553403685259 celldm(5) = -0.1135500288688637 celldm(6) = -0.1558483314714746 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47058824 0.00000000 1.0 0.00000000 -0.44117647 0.00000000 1.0 0.00000000 -0.41176471 0.00000000 1.0 0.00000000 -0.38235294 -0.00000000 1.0 0.00000000 -0.35294118 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