! Pwscf input file created with ciftopw.py ! Compound: ZrSi &control calculation = 'bands' prefix = 'ZrSi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0224350738978423 celldm(2) = 1.0000000000000000 celldm(3) = 0.7066838502369522 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7481624982218974 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 446 0.00000000 0.00000000 0.00000000 1.0 0.00595864 0.00595864 0.00000000 1.0 0.01191728 0.01191728 0.00000000 1.0 0.01787591 0.01787591 0.00000000 1.0 0.02383455 0.02383455 0.00000000 1.0 0.02979319 0.02979319 0.00000000 1.0 0.03575183 0.03575183 0.00000000 1.0 0.04171046 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