! Pwscf input file created with ciftopw.py ! Compound: Co2As2O7 &control calculation = 'bands' prefix = 'Co2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2268378066117034 celldm(2) = 1.0000000000000000 celldm(3) = 0.8801676504133362 celldm(4) = 0.1436550960320296 celldm(5) = 0.1436550960320296 celldm(6) = -0.2492046308181334 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01026294 0.01026294 0.00129765 1.0 0.02052588 0.02052588 0.00259530 1.0 0.03078882 0.03078882 0.00389296 1.0 0.04105176 0.04105176 0.00519061 1.0 0.05131470 0.05131470 0.00648826 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