! Pwscf input file created with pymatgen.py ! Compound: MnP4 &control calculation = 'bands' prefix = 'MnP4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6451614478559993 celldm(2) = 1.1483150470219436 celldm(3) = 1.1434169278996866 celldm(4) = -0.2975415067428646 celldm(5) = -0.0666221947733485 celldm(6) = -0.4353882280113657 nat = 10 ntyp = 2 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 Mn 54.9380 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.42187500 0.00000000 1.0 0.00000000 -0.40625000 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