! Pwscf input file created with ciftopw.py ! Compound: Bi2PdO4 &control calculation = 'scf' prefix = 'Bi2PdO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8038014136760889 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1901462658808174 celldm(5) = -0.1901462658808174 celldm(6) = -0.6197074682383655 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-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.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 automatic 5 5 4 0 0 0