! Pwscf input file created with ciftopw.py ! Compound: V2Cd2O7 &control calculation = 'bands' prefix = 'V2Cd2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4672782398286017 celldm(2) = 1.0457756085730741 celldm(3) = 1.0604328978082274 celldm(4) = 0.1162373735601376 celldm(5) = 0.4399705166638238 celldm(6) = 0.1711553442761912 nat = 22 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.50000000 0.00000000 -0.00000000 1.0 0.48148148 -0.00000000 -0.00000000 1.0 0.46296296 0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.42592593 0.00000000 -0.00000000 1.0 0.40740741 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