! Pwscf input file created with ciftopw.py ! Compound: Cd2As2O7 &control calculation = 'bands' prefix = 'Cd2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7683628078489999 celldm(2) = 1.0000000000000000 celldm(3) = 0.8516466605241443 celldm(4) = 0.1242972198520755 celldm(5) = 0.1242972198520755 celldm(6) = -0.2573865867329987 nat = 11 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.01074730 0.01074730 0.00113768 1.0 0.02149460 0.02149460 0.00227536 1.0 0.03224191 0.03224191 0.00341304 1.0 0.04298921 0.04298921 0.00455072 1.0 0.05373651 0.05373651 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