! Pwscf input file created with ciftopw.py ! Compound: Sn &control calculation = 'bands' prefix = 'Sn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6724469460998312 celldm(2) = 1.0000000000000000 celldm(3) = 1.0512400784673475 celldm(4) = 0.4802179595537156 celldm(5) = 0.4802179595537156 celldm(6) = 0.2657734351286280 nat = 1 ntyp = 1 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 387 0.00000000 0.00000000 0.00000000 1.0 0.00819672 0.00819672 -0.00000000 1.0 0.01639344 0.01639344 -0.00000000 1.0 0.02459016 0.02459016 -0.00000000 1.0 0.03278689 0.03278689 -0.00000000 1.0 0.04098361 0.04098361 -0.00000000 1.0 0.04918033 0.04918033 -0.00000000 1.0 0.05737705 0.05737705 -0.00000000 1.0 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