! Pwscf input file created with ciftopw.py ! Compound: Bi14Mo5 &control calculation = 'bands' prefix = 'Bi14Mo5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 33.0083254733157148 celldm(2) = 1.0000000000000000 celldm(3) = 0.4948287562762871 celldm(4) = 0.1661082017317187 celldm(5) = 0.1661082017317187 celldm(6) = 0.9478451766713668 nat = 19 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 457.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 226 0.00000000 0.00000000 0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.30000000 0.30000000 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