! Pwscf input file created with pymatgen.py ! Compound: Li2ZrO3 &control calculation = 'bands' prefix = 'Li2ZrO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9503967419816597 celldm(2) = 1.0000000000000000 celldm(3) = 1.0306667370391271 celldm(4) = 0.1992850625037424 celldm(5) = 0.1992850625037424 celldm(6) = -0.4688630385805596 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 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-n-nc.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00810475 0.00810475 0.00166469 1.0 0.01620949 0.01620949 0.00332937 1.0 0.02431424 0.02431424 0.00499406 1.0 0.03241898 0.03241898 0.00665875 1.0 0.04052373 0.04052373 0.00832343 1.0 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