! Pwscf input file created with ciftopw.py ! Compound: Hf2Zn &control calculation = 'bands' prefix = 'Hf2Zn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4502569681468884 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8561519657346287 celldm(5) = -0.8561519657346287 celldm(6) = 0.7123039314692574 nat = 3 ntyp = 2 ecutwfc = 48.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 416 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00724638 1.0 0.00000000 0.00000000 0.01449275 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.02898551 1.0 0.00000000 0.00000000 0.03623188 1.0 0.00000000 0.00000000 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