! Pwscf input file created with ciftopw.py ! Compound: B4CCl6O &control calculation = 'bands' prefix = 'B4CCl6O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0698821789156714 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2994933629427775 celldm(5) = -0.2994933629427775 celldm(6) = -0.2994933629427775 nat = 12 ntyp = 4 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.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 239 0.00000000 0.00000000 0.00000000 1.0 0.01131663 -0.01809514 0.01131663 1.0 0.02263326 -0.03619027 0.02263326 1.0 0.03394988 -0.05428541 0.03394988 1.0 0.04526651 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