! Pwscf input file created with ciftopw.py ! Compound: P2Pd &control calculation = 'bands' prefix = 'P2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4646851396858498 celldm(2) = 1.0000000000000000 celldm(3) = 1.3142623397869084 celldm(4) = 0.4005674766758761 celldm(5) = 0.4005674766758761 celldm(6) = 0.1471791852862862 nat = 6 ntyp = 2 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 337 0.00000000 0.00000000 0.00000000 1.0 0.00915098 0.00915098 0.00011764 1.0 0.01830196 0.01830196 0.00023527 1.0 0.02745295 0.02745295 0.00035291 1.0 0.03660393 0.03660393 0.00047055 1.0 0.04575491 0.04575491 0.00058818 1.0 0.05490589 0.05490589 0.00070582 1.0 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