! Pwscf input file created with ciftopw.py ! Compound: Ba2ZnSb2 &control calculation = 'bands' prefix = 'Ba2ZnSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3628485713844363 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6769788992119659 celldm(5) = -0.6550651032551597 celldm(6) = 0.3320440024671256 nat = 10 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 Sb 121.7600 Sb.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 254 0.00000000 0.00000000 0.00000000 1.0 -0.01071121 0.01071121 0.01071121 1.0 -0.02142242 0.02142242 0.02142242 1.0 -0.03213363 0.03213363 0.03213363 1.0 -0.04284484 0.04284484 0.04284484 1.0 -0.05355605 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