! Pwscf input file created with ciftopw.py ! Compound: TcS2 &control calculation = 'bands' prefix = 'TcS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0394442759190028 celldm(2) = 1.0145973944435724 celldm(3) = 1.0444200282530209 celldm(4) = 0.4549233104911178 celldm(5) = 0.2353117487169203 celldm(6) = 0.4848096202463369 nat = 12 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 -0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.41379310 0.00000000 -0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 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