! Pwscf input file created with ciftopw.py ! Compound: Si5(H2Cl)4 &control calculation = 'bands' prefix = 'Si5xH2Clx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9542373086728926 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2269100205473424 celldm(5) = -0.2269100205473424 celldm(6) = -0.5461799589053157 nat = 17 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 231 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 -0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 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