! Pwscf input file created with ciftopw.py ! Compound: Cu2P2O7 &control calculation = 'bands' prefix = 'Cu2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0600976271103892 celldm(2) = 1.0000000000000000 celldm(3) = 1.7213996926360022 celldm(4) = 0.2174484137085479 celldm(5) = 0.2174484137085479 celldm(6) = -0.1612513648116754 nat = 22 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 Cu 63.5460 Cu.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 283 0.00000000 0.00000000 0.00000000 1.0 0.01050171 0.01050171 0.00393095 1.0 0.02100341 0.02100341 0.00786191 1.0 0.03150512 0.03150512 0.01179286 1.0 0.04200683 0.04200683 0.01572381 1.0 0.05250854 0.05250854 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