! Pwscf input file created with ciftopw.py ! Compound: Cd3As2 &control calculation = 'bands' prefix = 'Cd3As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3290272889799999 celldm(2) = 1.9574468085106382 celldm(3) = 4.0638297872340434 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 38.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 -0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 -0.00000000 0.00000000 1.0 0.05357143 -0.00000000 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