! Pwscf input file created with ciftopw.py ! Compound: Na2ZrSe3 &control calculation = 'bands' prefix = 'Na2ZrSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0990772075282997 celldm(2) = 1.0000000000000000 celldm(3) = 1.0469242439682269 celldm(4) = 0.1610588476286192 celldm(5) = 0.1610588476286192 celldm(6) = -0.5009709503164028 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01040993 0.01040993 0.00175528 1.0 0.02081986 0.02081986 0.00351057 1.0 0.03122978 0.03122978 0.00526585 1.0 0.04163971 0.04163971 0.00702114 1.0 0.05204964 0.05204964 0.00877642 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