! Pwscf input file created with ciftopw.py ! Compound: Ag2SO4 &control calculation = 'scf' prefix = 'Ag2SO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3806450045350367 celldm(2) = 0.8557505840914696 celldm(3) = 0.7219749157959096 celldm(4) = 0.2051993704692282 celldm(5) = 0.5463754346616659 celldm(6) = 0.7076017858755752 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0