! Pwscf input file created with pymatgen.py ! Compound: Bi2Pd &control calculation = 'scf' prefix = 'Bi2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0638842301739260 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8817452898141164 celldm(5) = -0.8817452898141164 celldm(6) = 0.7634905796282326 nat = 3 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 448.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Bi 208.9804 Bi_MT_PBE.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 8 8 11 0 0 0