! Pwscf input file created with pymatgen.py ! Compound: ZrCl &control calculation = 'bands' prefix = 'ZrCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1763471682241793 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9290008858220589 celldm(5) = 0.9290008858220589 celldm(6) = 0.9290008858220589 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 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 Zr 91.2240 Zr.rel-pbe-spn-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 337 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.02777778 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.04629630 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 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