! Pwscf input file created with ciftopw.py ! Compound: Hg3Bi2(SCl4)2 &control calculation = 'bands' prefix = 'Hg3Bi2xSCl4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0828392234241537 celldm(2) = 1.0000000000000000 celldm(3) = 1.2433446687193526 celldm(4) = 0.3894305531105968 celldm(5) = 0.3894305531105968 celldm(6) = 0.5086598869015049 nat = 15 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 221 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 -0.00000000 1.0 0.03571429 0.03571429 -0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 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