! Pwscf input file created with ciftopw.py ! Compound: Cu2SnHgS4 &control calculation = 'bands' prefix = 'Cu2SnHgS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7036107872293780 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6585859071893568 celldm(5) = -0.6585859071893568 celldm(6) = 0.3171718143787142 nat = 8 ntyp = 4 ecutwfc = 48.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01250000 1.0 -0.00000000 -0.00000000 0.02500000 1.0 -0.00000000 -0.00000000 0.03750000 1.0 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