! 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) = 7.1388293795969640 celldm(2) = 1.0000000000000002 celldm(3) = 2.1583733098519864 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3231218747702547 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 406 0.00000000 0.00000000 0.00000000 1.0 0.00687080 0.00687080 0.00000000 1.0 0.01374161 0.01374161 0.00000000 1.0 0.02061241 0.02061241 0.00000000 1.0 0.02748321 0.02748321 0.00000000 1.0 0.03435401 0.03435401 0.00000000 1.0 0.04122482 0.04122482 0.00000000 1.0 0.04809562 0.04809562 0.00000000 1.0 0.05496642 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