! 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) = 14.4825091038274110 celldm(2) = 1.0000000000000000 celldm(3) = 0.9981974609654821 celldm(4) = 0.4506726803409949 celldm(5) = 0.4506726803409949 celldm(6) = 0.1673305348430764 nat = 6 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 222 0.00000000 0.00000000 0.00000000 1.0 0.01499218 0.01499218 0.00008527 1.0 0.02998435 0.02998435 0.00017054 1.0 0.04497653 0.04497653 0.00025581 1.0 0.05996871 0.05996871 0.00034109 1.0 0.07496088 0.07496088 0.00042636 1.0 0.08995306 0.08995306 0.00051163 1.0 0.10494524 0.10494524 0.00059690 1.0 0.11993741 0.11993741 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