! 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) = 10.8149443067450708 celldm(2) = 1.0000000000000000 celldm(3) = 0.8694706375324892 celldm(4) = 0.1411875555981635 celldm(5) = 0.1411875555981635 celldm(6) = -0.2354295785777399 nat = 11 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 303 0.00000000 0.00000000 0.00000000 1.0 0.01093831 0.01093831 0.00134277 1.0 0.02187662 0.02187662 0.00268554 1.0 0.03281493 0.03281493 0.00402831 1.0 0.04375325 0.04375325 0.00537108 1.0 0.05469156 0.05469156 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