! Pwscf input file created with ciftopw.py ! Compound: TiAs2O7 &control calculation = 'bands' prefix = 'TiAs2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9089494225118564 celldm(2) = 1.0000000000000000 celldm(3) = 1.7997019083657309 celldm(4) = 0.1592711895190675 celldm(5) = 0.1592711895190675 celldm(6) = -0.1418010153871228 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 283 0.00000000 0.00000000 0.00000000 1.0 0.01068060 0.01068060 0.00306149 1.0 0.02136120 0.02136120 0.00612299 1.0 0.03204181 0.03204181 0.00918448 1.0 0.04272241 0.04272241 0.01224598 1.0 0.05340301 0.05340301 0.01530747 1.0 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