! Pwscf input file created with ciftopw.py ! Compound: PW6Cl17 &control calculation = 'bands' prefix = 'PW6Cl17' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8861281089737254 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7696493340276068 celldm(5) = -0.4921053803204929 celldm(6) = 0.2617547143480999 nat = 24 ntyp = 3 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 222 0.00000000 0.00000000 0.00000000 1.0 -0.01055860 0.01055860 0.01055860 1.0 -0.02111721 0.02111721 0.02111721 1.0 -0.03167581 0.03167581 0.03167581 1.0 -0.04223442 0.04223442 0.04223442 1.0 -0.05279302 0.05279302 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