! Pwscf input file created with ciftopw.py ! Compound: Ba2ZnO3 &control calculation = 'bands' prefix = 'Ba2ZnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0793727541817546 celldm(2) = 1.0000000000000000 celldm(3) = 1.9688275256951440 celldm(4) = 0.0288874928102378 celldm(5) = 0.0288874928102378 celldm(6) = -0.5836458839420740 nat = 24 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 O 15.9994 O.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 266 0.00000000 0.00000000 0.00000000 1.0 0.00902078 0.00902078 0.00051305 1.0 0.01804155 0.01804155 0.00102610 1.0 0.02706233 0.02706233 0.00153916 1.0 0.03608310 0.03608310 0.00205221 1.0 0.04510388 0.04510388 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