! Pwscf input file created with pymatgen.py ! Compound: ZrH2 &control calculation = 'bands' prefix = 'ZrH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3082892432661390 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.4440575881210381 celldm(5) = -0.4440575881210381 celldm(6) = -0.1118848237579233 nat = 3 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 497 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00781250 1.0 -0.00000000 0.00000000 0.01562500 1.0 -0.00000000 0.00000000 0.02343750 1.0 -0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.03906250 1.0 -0.00000000 0.00000000 0.04687500 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