! Pwscf input file created with ciftopw.py ! Compound: Na3LiWO5 &control calculation = 'bands' prefix = 'Na3LiWO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6544640985808989 celldm(2) = 1.0686756176726202 celldm(3) = 1.3343424352028008 celldm(4) = 0.2361047479710753 celldm(5) = 0.3161156621315419 celldm(6) = 0.2887644516426913 nat = 20 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-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 227 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 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