! Pwscf input file created with ciftopw.py ! Compound: SnO &control calculation = 'bands' prefix = 'SnO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1783723515925848 celldm(2) = 1.0000000000000000 celldm(3) = 2.9273701569712962 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1337251205854635 nat = 8 ntyp = 2 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 384 0.00000000 0.00000000 0.00000000 1.0 0.00787543 0.00787543 0.00000000 1.0 0.01575086 0.01575086 0.00000000 1.0 0.02362629 0.02362629 0.00000000 1.0 0.03150172 0.03150172 0.00000000 1.0 0.03937714 0.03937714 0.00000000 1.0 0.04725257 0.04725257 0.00000000 1.0 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