! Pwscf input file created with ciftopw.py ! Compound: HS2N(O2F)2 &control calculation = 'scf' prefix = 'HS2NxO2Fx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7687755218316994 celldm(2) = 0.6604864816449785 celldm(3) = 0.8704464319987717 celldm(4) = 0.1807079740890869 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 5 ecutwfc = 50.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 3 5 4 0 0 0