! Pwscf input file created with ciftopw.py ! Compound: V2Se9 &control calculation = 'bands' prefix = 'V2Se9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4166523724815736 celldm(2) = 1.0000000000000000 celldm(3) = 0.9953001932424249 celldm(4) = 0.0555517559228495 celldm(5) = 0.0555517559228495 celldm(6) = -0.1574974288674282 nat = 22 ntyp = 2 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 Se 78.9600 Se.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 0.00000000 0.00000000 0.00000000 1.0 0.01661409 0.01661409 0.00091860 1.0 0.03322818 0.03322818 0.00183721 1.0 0.04984228 0.04984228 0.00275581 1.0 0.06645637 0.06645637 0.00367442 1.0 0.08307046 0.08307046 0.00459302 1.0 0.09968455 0.09968455 0.00551163 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