! Pwscf input file created with ciftopw.py ! Compound: SiH4 &control calculation = 'bands' prefix = 'SiH4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.2074149220460004 celldm(2) = 1.4795490298898792 celldm(3) = 1.4942317776612482 celldm(4) = 0.2483517727158450 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 222.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.03448276 1.0 0.00000000 0.00000000 0.05172414 1.0 0.00000000 0.00000000 0.06896552 1.0 0.00000000 0.00000000 0.08620690 1.0 0.00000000 0.00000000 0.10344828 1.0 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