! Pwscf input file created with ciftopw.py ! Compound: Sr(ClO3)2 &control calculation = 'bands' prefix = 'SrxClO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0456842372434849 celldm(2) = 0.8596188837753573 celldm(3) = 0.8057682004093533 celldm(4) = 0.2802317348688796 celldm(5) = 0.5648757092829356 celldm(6) = 0.6338170630724697 nat = 18 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 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.01785714 1.0 0.03571429 0.00000000 0.03571429 1.0 0.05357143 0.00000000 0.05357143 1.0 0.07142857 0.00000000 0.07142857 1.0 0.08928571 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