! Pwscf input file created with ciftopw.py ! Compound: BCl &control calculation = 'bands' prefix = 'BCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2878832510099993 celldm(2) = 1.0000000000000000 celldm(3) = 0.6736711990111249 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02500000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.07500000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 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