! Pwscf input file created with ciftopw.py ! Compound: Zr &control calculation = 'bands' prefix = 'Zr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9243135798497351 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 1 ntyp = 1 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 ATOMIC_POSITIONS crystal K_POINTS crystal 413 0.00000000 0.00000000 0.00000000 1.0 0.00574713 -0.00574713 0.00574713 1.0 0.01149425 -0.01149425 0.01149425 1.0 0.01724138 -0.01724138 0.01724138 1.0 0.02298851 -0.02298851 0.02298851 1.0 0.02873563 -0.02873563 0.02873563 1.0 0.03448276 -0.03448276 0.03448276 1.0 0.04022989 -0.04022989 0.04022989 1.0 0.04597701 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