! Pwscf input file created with ciftopw.py ! Compound: Ba3Sn5 &control calculation = 'bands' prefix = 'Ba3Sn5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5059572122420821 celldm(2) = 1.0000000000000000 celldm(3) = 1.5680605843713673 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2071300542858967 nat = 16 ntyp = 2 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 Ba 137.3270 Ba.rel-pbe-spn-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 238 0.00000000 0.00000000 0.00000000 1.0 0.01428295 0.01428295 0.00000000 1.0 0.02856590 0.02856590 0.00000000 1.0 0.04284885 0.04284885 0.00000000 1.0 0.05713180 0.05713180 0.00000000 1.0 0.07141475 0.07141475 0.00000000 1.0 0.08569771 0.08569771 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