! Pwscf input file created with pymatgen.py ! Compound: NaBi &control calculation = 'bands' prefix = 'NaBi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5384519219400001 celldm(2) = 1.0000000000000000 celldm(3) = 1.3872832369942196 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Bi 208.9804 Bi_MT_PBE.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 422 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01086957 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.03260870 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.05434783 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 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