! Pwscf input file created with ciftopw.py ! Compound: HCl &control calculation = 'bands' prefix = 'HCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2860782852588670 celldm(2) = 1.0000000000000002 celldm(3) = 1.3935477140616883 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1412265561386851 nat = 4 ntyp = 2 ecutwfc = 46.00000000 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 H 1.0079 H.rel-pbe-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 438 0.00000000 0.00000000 0.00000000 1.0 0.00796591 0.00796591 0.00000000 1.0 0.01593182 0.01593182 0.00000000 1.0 0.02389773 0.02389773 0.00000000 1.0 0.03186364 0.03186364 0.00000000 1.0 0.03982955 0.03982955 0.00000000 1.0 0.04779547 0.04779547 0.00000000 1.0 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