! Pwscf input file created with pymatgen.py ! Compound: Mn3Bi &control calculation = 'bands' prefix = 'Mn3Bi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.9707482303531805 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4751429601496939 celldm(5) = -0.4751429601496939 celldm(6) = -0.4751429601496939 nat = 16 ntyp = 2 ecutwfc = 57.00000000 ecutrho = 803.00000000 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 Mn 54.9380 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.00000000 0.00000000 0.00000000 1.0 0.01783948 -0.03479209 0.01783948 1.0 0.03567897 -0.06958419 0.03567897 1.0 0.05351845 -0.10437628 0.05351845 1.0 0.07135794 -0.13916838 0.07135794 1.0 0.08919742 -0.17396047 0.08919742 1.0 0.10703690 -0.20875257 0.10703690 1.0 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