! Pwscf input file created with ciftopw.py ! Compound: Na3Ag3W2(OF)6 &control calculation = 'bands' prefix = 'Na3Ag3W2xOFx6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0959478949994406 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.8385898545751069 celldm(5) = 0.8385898545751069 celldm(6) = 0.8385898545751069 nat = 20 ntyp = 5 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF Na 22.9898 Na.rel-pbe-spnl-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 219 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 -0.00000000 1.0 0.03030303 0.00000000 -0.00000000 1.0 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