! Pwscf input file created with ciftopw.py ! Compound: Cl2 &control calculation = 'bands' prefix = 'Cl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4207555037311668 celldm(2) = 1.0000000000000000 celldm(3) = 2.0258962449602183 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5236499032671310 nat = 4 ntyp = 1 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 360 0.00000000 0.00000000 0.00000000 1.0 0.00683665 0.00683665 0.00000000 1.0 0.01367331 0.01367331 0.00000000 1.0 0.02050996 0.02050996 0.00000000 1.0 0.02734661 0.02734661 0.00000000 1.0 0.03418327 0.03418327 0.00000000 1.0 0.04101992 0.04101992 0.00000000 1.0 0.04785658 0.04785658 0.00000000 1.0 0.05469323 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