! Pwscf input file created with ciftopw.py ! Compound: P4SO7 &control calculation = 'scf' prefix = 'P4SO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9861969964079993 celldm(2) = 1.0451105937136207 celldm(3) = 1.1773864959254945 celldm(4) = -0.0450142788611964 celldm(5) = -0.2491970020090422 celldm(6) = -0.0840256798546358 nat = 24 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 3 3 0 0 0