! Pwscf input file created with ciftopw.py ! Compound: KNaTiO3 &control calculation = 'bands' prefix = 'KNaTiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7152629800736729 celldm(2) = 1.0000000000000000 celldm(3) = 0.8829008122467648 celldm(4) = 0.0598832437155773 celldm(5) = 0.0598832437155773 celldm(6) = -0.5629608470139473 nat = 12 ntyp = 4 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.00914016 0.00914016 0.00048325 1.0 0.01828032 0.01828032 0.00096650 1.0 0.02742048 0.02742048 0.00144975 1.0 0.03656065 0.03656065 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