! Pwscf input file created with ciftopw.py ! Compound: Ba(ZnAs)2 &control calculation = 'bands' prefix = 'BaxZnAsx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0237765492940003 celldm(2) = 2.3575129533678756 celldm(3) = 2.5694771549693831 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 -0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 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