! Pwscf input file created with ciftopw.py ! Compound: ZrCl2 &control calculation = 'bands' prefix = 'ZrCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1965998379274296 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3012347626487860 celldm(5) = -0.3012347626487860 celldm(6) = -0.3012347626487861 nat = 18 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 224.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 0.00000000 0.00000000 1.0 0.01325001 -0.02123274 0.01325001 1.0 0.02650003 -0.04246549 0.02650003 1.0 0.03975004 -0.06369823 0.03975004 1.0 0.05300006 -0.08493098 0.05300006 1.0 0.06625007 -0.10616372 0.06625007 1.0 0.07950009 -0.12739647 0.07950009 1.0 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