! Pwscf input file created with ciftopw.py ! Compound: Li2W2O7 &control calculation = 'bands' prefix = 'Li2W2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5620135043399994 celldm(2) = 1.4031620553359689 celldm(3) = 1.6324110671936756 celldm(4) = 0.3420201433256688 celldm(5) = 0.2079116908177595 celldm(6) = 0.0871557427476581 nat = 22 ntyp = 3 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 W 183.8400 W.rel-pbe-oncvpsp.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.50000000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 -0.00000000 1.0 0.46875000 0.00000000 -0.00000000 1.0 0.45312500 -0.00000000 0.00000000 1.0 0.43750000 -0.00000000 -0.00000000 1.0 0.42187500 -0.00000000 -0.00000000 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