! Pwscf input file created with ciftopw.py ! Compound: K2P2Pd &control calculation = 'bands' prefix = 'K2P2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4394242593139257 celldm(2) = 1.0000000000000002 celldm(3) = 0.7721487460213842 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6541410395370985 nat = 10 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 292 0.00000000 0.00000000 0.00000000 1.0 0.01007572 0.01007572 0.00000000 1.0 0.02015145 0.02015145 0.00000000 1.0 0.03022717 0.03022717 0.00000000 1.0 0.04030289 0.04030289 0.00000000 1.0 0.05037861 0.05037861 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