! Pwscf input file created with ciftopw.py ! Compound: AsPd3Pb2 &control calculation = 'bands' prefix = 'AsPd3Pb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9436495032856289 celldm(2) = 1.0000000000000002 celldm(3) = 0.8479469829066340 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4983174143566910 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 448.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.01076476 0.01076476 0.00000000 1.0 0.02152953 0.02152953 0.00000000 1.0 0.03229429 0.03229429 0.00000000 1.0 0.04305905 0.04305905 0.00000000 1.0 0.05382382 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