! Pwscf input file created with ciftopw.py ! Compound: Zn2IN &control calculation = 'bands' prefix = 'Zn2IN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8162676366181003 celldm(2) = 1.0169681267891697 celldm(3) = 1.2721937021222154 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 321.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.09615385 0.00000000 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