! Pwscf input file created with ciftopw.py ! Compound: Mo6PbSe8 &control calculation = 'bands' prefix = 'Mo6PbSe8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8692556228497459 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0134443812177468 celldm(5) = 0.0134443812177468 celldm(6) = 0.0134443812177468 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 196 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10416667 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