! Pwscf input file created with ciftopw.py ! Compound: Cd2P2O7 &control calculation = 'bands' prefix = 'Cd2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4863644723175007 celldm(2) = 1.0044797578509268 celldm(3) = 1.0274233825198638 celldm(4) = 0.1014035698998647 celldm(5) = 0.4246735192897679 celldm(6) = 0.1350238669424993 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-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 217 0.50000000 -0.00000000 -0.00000000 1.0 0.48148148 -0.00000000 -0.00000000 1.0 0.46296296 -0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.40740741 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