! Pwscf input file created with ciftopw.py ! Compound: Zn2P2O7 &control calculation = 'bands' prefix = 'Zn2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0180522068851605 celldm(2) = 1.0000000000000000 celldm(3) = 0.8507306644431921 celldm(4) = 0.1655553880651567 celldm(5) = 0.1655553880651567 celldm(6) = -0.2226725329623311 nat = 11 ntyp = 3 ecutwfc = 47.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.01022351 0.01022351 0.00143991 1.0 0.02044701 0.02044701 0.00287982 1.0 0.03067052 0.03067052 0.00431973 1.0 0.04089402 0.04089402 0.00575964 1.0 0.05111753 0.05111753 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