! Pwscf input file created with ciftopw.py ! Compound: SiC(ClF)3 &control calculation = 'bands' prefix = 'SiCxClFx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1295225740344570 celldm(2) = 1.0000000000000000 celldm(3) = 0.8328182124941416 celldm(4) = 0.0369510413229152 celldm(5) = 0.0369510413229152 celldm(6) = 0.2125986890684641 nat = 16 ntyp = 4 ecutwfc = 50.00000000 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 F 18.9984 F.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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 213 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 0.07142857 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