! Pwscf input file created with ciftopw.py ! Compound: Li2Ni(WO4)2 &control calculation = 'bands' prefix = 'Li2NixWO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2728854280230006 celldm(2) = 1.1416343998369676 celldm(3) = 1.1901976767882618 celldm(4) = -0.3268880296549423 celldm(5) = -0.0258280004859187 celldm(6) = -0.4297232787322054 nat = 13 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48529412 0.00000000 1.0 0.00000000 -0.47058824 -0.00000000 1.0 0.00000000 -0.45588235 -0.00000000 1.0 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