! Pwscf input file created with ciftopw.py ! Compound: CsV5Se8 &control calculation = 'bands' prefix = 'CsV5Se8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.2028628444867415 celldm(2) = 1.0000000000000000 celldm(3) = 0.9363469214046689 celldm(4) = 0.2244502322629559 celldm(5) = 0.2244502322629559 celldm(6) = 0.9322564798695050 nat = 14 ntyp = 3 ecutwfc = 80.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 -0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.11111111 0.11111111 -0.00000000 1.0 0.13888889 0.13888889 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