! Pwscf input file created with ciftopw.py ! Compound: TlIn(PSe3)2 &control calculation = 'bands' prefix = 'TlInxPSe3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1528278352590000 celldm(2) = 1.1662571917275695 celldm(3) = 1.8852433525112740 celldm(4) = -0.1831449822784156 celldm(5) = -0.0651418881365834 celldm(6) = -0.3979646430319354 nat = 20 ntyp = 4 ecutwfc = 45.00000000 ecutrho = 217.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 196 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 -0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 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