! Pwscf input file created with ciftopw.py ! Compound: NaI(OF)2 &control calculation = 'bands' prefix = 'NaIxOFx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4915561080802870 celldm(2) = 1.0000000000000002 celldm(3) = 1.4634115606314453 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0485272547142491 nat = 12 ntyp = 4 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.01083771 0.01083771 0.00000000 1.0 0.02167542 0.02167542 0.00000000 1.0 0.03251314 0.03251314 0.00000000 1.0 0.04335085 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