! Pwscf input file created with ciftopw.py ! Compound: CsAgCl2 &control calculation = 'bands' prefix = 'CsAgCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6051651938909437 celldm(2) = 1.0000000000000002 celldm(3) = 0.5774252545197783 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9013314520551550 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00692036 0.00692036 0.00000000 1.0 0.01384072 0.01384072 0.00000000 1.0 0.02076107 0.02076107 0.00000000 1.0 0.02768143 0.02768143 0.00000000 1.0 0.03460179 0.03460179 0.00000000 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