! Pwscf input file created with ciftopw.py ! Compound: Sr3Sn2O7 &control calculation = 'bands' prefix = 'Sr3Sn2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.2847592394763794 celldm(2) = 1.0000000000000002 celldm(3) = 0.5319429858546616 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8572269469421931 nat = 24 ntyp = 3 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.00897395 0.00897395 0.00000000 1.0 0.01794791 0.01794791 0.00000000 1.0 0.02692186 0.02692186 0.00000000 1.0 0.03589581 0.03589581 0.00000000 1.0 0.04486976 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