! Pwscf input file created with ciftopw.py ! Compound: Zr7As4 &control calculation = 'bands' prefix = 'Zr7As4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6981249967711225 celldm(2) = 1.0000000000000000 celldm(3) = 1.8104292738662902 celldm(4) = 0.2468038766065498 celldm(5) = 0.2468038766065498 celldm(6) = 0.9019949787176245 nat = 22 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.00000000 1.0 0.04761905 0.04761905 -0.00000000 1.0 0.07142857 0.07142857 -0.00000000 1.0 0.09523810 0.09523810 -0.00000000 1.0 0.11904762 0.11904762 -0.00000000 1.0 0.14285714 0.14285714 -0.00000000 1.0 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