! Pwscf input file created with ciftopw.py ! Compound: PbCClO2 &control calculation = 'bands' prefix = 'PbCClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8922934365995232 celldm(2) = 1.0000000000000000 celldm(3) = 2.2558064560809865 celldm(4) = 0.0648595378424294 celldm(5) = 0.0648595378424294 celldm(6) = 0.0118006473468447 nat = 10 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00925926 -0.00000000 1.0 0.01851852 0.01851852 -0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.03703704 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