! Pwscf input file created with ciftopw.py ! Compound: Si3CCl8 &control calculation = 'bands' prefix = 'Si3CCl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1628263839170003 celldm(2) = 1.0526131182041385 celldm(3) = 1.0686308897462882 celldm(4) = -0.1020980782242374 celldm(5) = -0.4454166657494518 celldm(6) = -0.1983416505380232 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 166 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 -0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 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