! Pwscf input file created with ciftopw.py ! Compound: CaZn2 &control calculation = 'bands' prefix = 'CaZn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9392102947644787 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6863289674452783 celldm(5) = -0.1903771700804344 celldm(6) = -0.1232938624742872 nat = 6 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.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 348 0.00000000 0.00000000 0.00000000 1.0 -0.00722225 0.00722225 0.00722225 1.0 -0.01444451 0.01444451 0.01444451 1.0 -0.02166676 0.02166676 0.02166676 1.0 -0.02888901 0.02888901 0.02888901 1.0 -0.03611126 0.03611126 0.03611126 1.0 -0.04333352 0.04333352 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