! Pwscf input file created with ciftopw.py ! Compound: H5SeNO3 &control calculation = 'bands' prefix = 'H5SeNO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5733518602740002 celldm(2) = 1.1762139755230954 celldm(3) = 1.3686735096723253 celldm(4) = -0.3342510314912452 celldm(5) = -0.3069579879153341 celldm(6) = 0.0036477300472103 nat = 20 ntyp = 4 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.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 243 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 -0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 -0.00000000 1.0 0.00000000 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