! Pwscf input file created with pymatgen.py ! Compound: PdF4 &control calculation = 'scf' prefix = 'PdF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4131596969614915 celldm(2) = 0.8379275319728051 celldm(3) = 0.8315441406344694 celldm(4) = 0.2824361697380630 celldm(5) = 0.5948830979860023 celldm(6) = 0.6030693899238767 nat = 10 ntyp = 2 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0