! Pwscf input file created with ciftopw.py ! Compound: Ba3(AsO4)2 &control calculation = 'bands' prefix = 'Ba3xAsO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7411326592651744 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.7267022904171235 celldm(5) = 0.7267022904171235 celldm(6) = 0.7267022904171236 nat = 13 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 -0.00000000 1.0 0.03030303 0.00000000 -0.00000000 1.0 0.04545455 -0.00000000 -0.00000000 1.0 0.06060606 0.00000000 -0.00000000 1.0 0.07575758 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