! Pwscf input file created with ciftopw.py ! Compound: Ba(ClO4)2 &control calculation = 'bands' prefix = 'BaxClO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.4534830450246083 celldm(2) = 0.8690244778208046 celldm(3) = 0.7456067477808319 celldm(4) = 0.2400900673380432 celldm(5) = 0.5369626023824272 celldm(6) = 0.6900117035384054 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.01851852 1.0 0.03703704 0.00000000 0.03703704 1.0 0.05555556 0.00000000 0.05555556 1.0 0.07407407 0.00000000 0.07407407 1.0 0.09259259 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