! 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) = 7.3159033861997926 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 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 384 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00000000 0.00862069 1.0 0.01724138 0.00000000 0.01724138 1.0 0.02586207 0.00000000 0.02586207 1.0 0.03448276 0.00000000 0.03448276 1.0 0.04310345 0.00000000 0.04310345 1.0 0.05172414 0.00000000 0.05172414 1.0 0.06034483 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