! Pwscf input file created with ciftopw.py ! Compound: Mn2P2O7 &control calculation = 'bands' prefix = 'Mn2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2452649532682667 celldm(2) = 1.0000000000000000 celldm(3) = 0.8373971809604751 celldm(4) = 0.1340079522549247 celldm(5) = 0.1340079522549247 celldm(6) = -0.2522639068564035 nat = 11 ntyp = 3 ecutwfc = 80.00000000 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 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 324 0.00000000 0.00000000 0.00000000 1.0 0.01023787 0.01023787 0.00114887 1.0 0.02047574 0.02047574 0.00229774 1.0 0.03071360 0.03071360 0.00344662 1.0 0.04095147 0.04095147 0.00459549 1.0 0.05118934 0.05118934 0.00574436 1.0 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