! Pwscf input file created with ciftopw.py ! Compound: Bi2Pd3Se2 &control calculation = 'bands' prefix = 'Bi2Pd3Se2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6590660527489387 celldm(2) = 1.0000000000000000 celldm(3) = 1.1653184737432036 celldm(4) = 0.5635702431059871 celldm(5) = 0.5635702431059871 celldm(6) = 0.3197260443484948 nat = 14 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03947368 0.03947368 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.06578947 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