! Pwscf input file created with pymatgen.py ! Compound: MnClO3 &control calculation = 'bands' prefix = 'MnClO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6814495735272565 celldm(2) = 1.0000000000000002 celldm(3) = 0.8103136018625825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3303126883322010 nat = 10 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 803.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-spn-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 334 0.00000000 0.00000000 0.00000000 1.0 0.01105446 0.01105446 0.00000000 1.0 0.02210891 0.02210891 0.00000000 1.0 0.03316337 0.03316337 0.00000000 1.0 0.04421782 0.04421782 0.00000000 1.0 0.05527228 0.05527228 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