! Pwscf input file created with ciftopw.py ! Compound: PdBr2 &control calculation = 'scf' prefix = 'PdBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0007237288591178 celldm(2) = 1.0000000000000000 celldm(3) = 0.9578923856266611 celldm(4) = 0.2810467364809875 celldm(5) = 0.2810467364809875 celldm(6) = 0.8343379661049046 nat = 6 ntyp = 2 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 Br 79.9040 Br.rel-pbe-n-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 7 7 4 0 0 0