! Pwscf input file created with ciftopw.py ! Compound: Cu2As2O7 &control calculation = 'bands' prefix = 'Cu2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3733199281319806 celldm(2) = 1.0000000000000000 celldm(3) = 1.7816398511241267 celldm(4) = 0.2365542342227955 celldm(5) = 0.2365542342227955 celldm(6) = -0.1309409697931684 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 0.00000000 0.00000000 0.00000000 1.0 0.01105274 0.01105274 0.00465823 1.0 0.02210549 0.02210549 0.00931646 1.0 0.03315823 0.03315823 0.01397468 1.0 0.04421097 0.04421097 0.01863291 1.0 0.05526372 0.05526372 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