! Pwscf input file created with ciftopw.py ! Compound: Li2ZrO3 &control calculation = 'bands' prefix = 'Li2ZrO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9463764004823449 celldm(2) = 1.0000000000000000 celldm(3) = 1.0286894425537139 celldm(4) = 0.1966146896931736 celldm(5) = 0.1966146896931736 celldm(6) = -0.4719734012433244 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 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 0.00808762 0.00808762 0.00163577 1.0 0.01617524 0.01617524 0.00327153 1.0 0.02426286 0.02426286 0.00490730 1.0 0.03235048 0.03235048 0.00654306 1.0 0.04043810 0.04043810 0.00817883 1.0 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