! Pwscf input file created with pymatgen.py ! Compound: SnO &control calculation = 'bands' prefix = 'SnO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1994647163790564 celldm(2) = 1.0000000000000002 celldm(3) = 2.9000263786232336 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1372426893982526 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-08 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 0.00785107 0.00785107 0.00000000 1.0 0.01570214 0.01570214 0.00000000 1.0 0.02355321 0.02355321 0.00000000 1.0 0.03140428 0.03140428 0.00000000 1.0 0.03925535 0.03925535 0.00000000 1.0 0.04710642 0.04710642 0.00000000 1.0 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