! Pwscf input file created with pymatgen.py ! Compound: AgCl &control calculation = 'bands' prefix = 'AgCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0905253001316559 celldm(2) = 1.0000000000000000 celldm(3) = 0.7551019358277201 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7973985944603238 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 454 0.00000000 0.00000000 0.00000000 1.0 0.00534961 0.00534961 0.00000000 1.0 0.01069922 0.01069922 0.00000000 1.0 0.01604884 0.01604884 0.00000000 1.0 0.02139845 0.02139845 0.00000000 1.0 0.02674806 0.02674806 0.00000000 1.0 0.03209767 0.03209767 0.00000000 1.0 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