! Pwscf input file created with ciftopw.py ! Compound: Cs2Sn2Hg3S8 &control calculation = 'bands' prefix = 'Cs2Sn2Hg3S8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8558059031669991 celldm(2) = 1.1580185212406293 celldm(3) = 1.3460238130236661 celldm(4) = -0.3058614782343398 celldm(5) = -0.0516387686100564 celldm(6) = -0.3329841223496844 nat = 15 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 192 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47826087 -0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 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