! Pwscf input file created with ciftopw.py ! Compound: S2NO &control calculation = 'bands' prefix = 'S2NO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9396837427835001 celldm(2) = 1.8648577888849225 celldm(3) = 2.4694989884565035 celldm(4) = -0.3223978692603185 celldm(5) = -0.0480304280347698 celldm(6) = -0.2238115010952713 nat = 16 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-05 mixing_beta = 3.00000000e-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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 -0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 -0.38636364 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