! Pwscf input file created with ciftopw.py ! Compound: NaCu3F7 &control calculation = 'bands' prefix = 'NaCu3F7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3932692031126788 celldm(2) = 1.0000000000000000 celldm(3) = 0.9769431607329369 celldm(4) = 0.4352643456338244 celldm(5) = 0.4352643456338244 celldm(6) = 0.4631415216784201 nat = 22 ntyp = 3 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 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.04838710 0.04838710 -0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.08064516 0.08064516 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