! Pwscf input file created with ciftopw.py ! Compound: Li2PdO2 &control calculation = 'bands' prefix = 'Li2PdO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8991376536505022 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8379944212239088 celldm(5) = -0.7433019033265262 celldm(6) = 0.5812963245504343 nat = 5 ntyp = 3 ecutwfc = 103.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 481 0.00000000 0.00000000 0.00000000 1.0 -0.00467140 0.00467140 0.00467140 1.0 -0.00934281 0.00934281 0.00934281 1.0 -0.01401421 0.01401421 0.01401421 1.0 -0.01868561 0.01868561 0.01868561 1.0 -0.02335702 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