! Pwscf input file created with ciftopw.py ! Compound: NaCuSO4F &control calculation = 'bands' prefix = 'NaCuSO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3169130774229139 celldm(2) = 1.0000000000000000 celldm(3) = 1.2597913067220288 celldm(4) = 0.2213405195516489 celldm(5) = 0.2213405195516489 celldm(6) = -0.2190349370670463 nat = 16 ntyp = 5 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 293 0.00000000 0.00000000 0.00000000 1.0 0.01051694 0.01051694 0.00293257 1.0 0.02103387 0.02103387 0.00586515 1.0 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