! Pwscf input file created with ciftopw.py ! Compound: Tl2Sn2S5 &control calculation = 'bands' prefix = 'Tl2Sn2S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7884319327356462 celldm(2) = 1.0000000000000000 celldm(3) = 1.6981543303990083 celldm(4) = 0.2619366646613593 celldm(5) = 0.2619366646613593 celldm(6) = 0.3488138526837853 nat = 18 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-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 219 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 -0.00000000 1.0 0.03333333 0.03333333 -0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.06666667 0.06666667 -0.00000000 1.0 0.08333333 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