! Pwscf input file created with ciftopw.py ! Compound: ZrTi2O &control calculation = 'bands' prefix = 'ZrTi2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9527876820540921 celldm(2) = 1.0000000000000002 celldm(3) = 1.2890461635716106 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4785858248175122 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.00768548 0.00768548 0.00000000 1.0 0.01537095 0.01537095 0.00000000 1.0 0.02305643 0.02305643 0.00000000 1.0 0.03074191 0.03074191 0.00000000 1.0 0.03842738 0.03842738 0.00000000 1.0 0.04611286 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