! Pwscf input file created with ciftopw.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) = 1.1434169278996869 celldm(3) = 1.1483150470219432 celldm(4) = -0.2975415067428646 celldm(5) = -0.4353882280113657 celldm(6) = -0.0666221947733485 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 -0.41379310 0.00000000 1.0 0.00000000 -0.39655172 0.00000000 1.0 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