! Pwscf input file created with ciftopw.py ! Compound: TiI2O7 &control calculation = 'bands' prefix = 'TiI2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4139967924841805 celldm(2) = 1.0000000000000002 celldm(3) = 1.1077444478057710 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2106432129247388 nat = 20 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01290636 0.01290636 0.00000000 1.0 0.02581272 0.02581272 0.00000000 1.0 0.03871909 0.03871909 0.00000000 1.0 0.05162545 0.05162545 0.00000000 1.0 0.06453181 0.06453181 0.00000000 1.0 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