! Pwscf input file created with pymatgen.py ! Compound: ZrSi2 &control calculation = 'bands' prefix = 'ZrSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3822922128321213 celldm(2) = 1.0000000000000000 celldm(3) = 0.4822106432688257 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8805469235550032 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 420 0.00000000 0.00000000 0.00000000 1.0 0.00590845 0.00590845 0.00000000 1.0 0.01181689 0.01181689 0.00000000 1.0 0.01772534 0.01772534 0.00000000 1.0 0.02363379 0.02363379 0.00000000 1.0 0.02954223 0.02954223 0.00000000 1.0 0.03545068 0.03545068 0.00000000 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