! Pwscf input file created with ciftopw.py ! Compound: Na4SnO4 &control calculation = 'bands' prefix = 'Na4SnO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1320507184353019 celldm(2) = 1.0024906560619851 celldm(3) = 1.5024713061846444 celldm(4) = 0.1357155724343040 celldm(5) = 0.3218027133166562 celldm(6) = 0.3682829244177886 nat = 18 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.50000000 0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.45161290 0.00000000 -0.00000000 1.0 0.43548387 -0.00000000 0.00000000 1.0 0.41935484 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