! Pwscf input file created with ciftopw.py ! Compound: ZrGe2 &control calculation = 'bands' prefix = 'ZrGe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5952867632514689 celldm(2) = 1.0000000000000002 celldm(3) = 0.4869040032927895 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8796460381095575 nat = 6 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.00591128 0.00591128 0.00000000 1.0 0.01182256 0.01182256 0.00000000 1.0 0.01773384 0.01773384 0.00000000 1.0 0.02364511 0.02364511 0.00000000 1.0 0.02955639 0.02955639 0.00000000 1.0 0.03546767 0.03546767 0.00000000 1.0 0.04137895 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