! Pwscf input file created with ciftopw.py ! Compound: Cs2Li2TiO4 &control calculation = 'bands' prefix = 'Cs2Li2TiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0095436119139993 celldm(2) = 1.0204256779951941 celldm(3) = 1.5900170919415231 celldm(4) = 0.1243105619739375 celldm(5) = 0.2715781096035472 celldm(6) = 0.0542530896862138 nat = 18 ntyp = 4 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 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 218 0.50000000 0.00000000 0.00000000 1.0 0.48275862 -0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 -0.00000000 1.0 0.41379310 -0.00000000 -0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.37931034 -0.00000000 -0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.32758621 -0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.29310345 -0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.25862069 -0.00000000 -0.00000000 1.0 0.24137931 -0.00000000 0.00000000 1.0 0.22413793 -0.00000000 0.00000000 1.0 0.20689655 -0.00000000 0.00000000 1.0 0.18965517 -0.00000000 -0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.15517241 0.00000000 -0.00000000 1.0 0.13793103 -0.00000000 -0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.06896552 0.00000000 -0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.03448276 -0.00000000 -0.00000000 1.0 0.01724138 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01851852 0.00000000 1.0 0.00000000 0.03703704 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.07407407 0.00000000 1.0 0.00000000 0.09259259 -0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.12962963 0.00000000 1.0 0.00000000 0.14814815 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.18518519 -0.00000000 1.0 0.00000000 0.20370370 0.00000000 1.0 0.00000000 0.22222222 0.00000000 1.0 0.00000000 0.24074074 0.00000000 1.0 0.00000000 0.25925926 0.00000000 1.0 0.00000000 0.27777778 0.00000000 1.0 0.00000000 0.29629630 0.00000000 1.0 0.00000000 0.31481481 -0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.35185185 0.00000000 1.0 0.00000000 0.37037037 -0.00000000 1.0 0.00000000 0.38888889 0.00000000 1.0 0.00000000 0.40740741 0.00000000 1.0 0.00000000 0.42592593 -0.00000000 1.0 0.00000000 0.44444444 0.00000000 1.0 0.00000000 0.46296296 0.00000000 1.0 0.00000000 0.48148148 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48717949 0.48717949 0.00000000 1.0 0.47435897 0.47435897 -0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.44871795 0.44871795 0.00000000 1.0 0.43589744 0.43589744 0.00000000 1.0 0.42307692 0.42307692 -0.00000000 1.0 0.41025641 0.41025641 0.00000000 1.0 0.39743590 0.39743590 -0.00000000 1.0 0.38461538 0.38461538 -0.00000000 1.0 0.37179487 0.37179487 0.00000000 1.0 0.35897436 0.35897436 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.32051282 0.32051282 0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.29487179 0.29487179 0.00000000 1.0 0.28205128 0.28205128 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.25641026 0.25641026 0.00000000 1.0 0.24358974 0.24358974 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.21794872 0.21794872 0.00000000 1.0 0.20512821 0.20512821 0.00000000 1.0 0.19230769 0.19230769 -0.00000000 1.0 0.17948718 0.17948718 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.14102564 0.14102564 0.00000000 1.0 0.12820513 0.12820513 0.00000000 1.0 0.11538462 0.11538462 -0.00000000 1.0 0.10256410 0.10256410 -0.00000000 1.0 0.08974359 0.08974359 -0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.02564103 0.02564103 -0.00000000 1.0 0.01282051 0.01282051 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48275862 -0.00000000 0.48275862 1.0 0.46551724 0.00000000 0.46551724 1.0 0.44827586 0.00000000 0.44827586 1.0 0.43103448 0.00000000 0.43103448 1.0 0.41379310 -0.00000000 0.41379310 1.0 0.39655172 0.00000000 0.39655172 1.0 0.37931034 -0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 0.00000000 0.34482759 1.0 0.32758621 -0.00000000 0.32758621 1.0 0.31034483 0.00000000 0.31034483 1.0 0.29310345 -0.00000000 0.29310345 1.0 0.27586207 0.00000000 0.27586207 1.0 0.25862069 -0.00000000 0.25862069 1.0 0.24137931 -0.00000000 0.24137931 1.0 0.22413793 -0.00000000 0.22413793 1.0 0.20689655 -0.00000000 0.20689655 1.0 0.18965517 -0.00000000 0.18965517 1.0 0.17241379 0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 -0.00000000 0.13793103 1.0 0.12068966 0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 0.00000000 0.08620690 1.0 0.06896552 0.00000000 0.06896552 1.0 0.05172414 0.00000000 0.05172414 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01612903 0.01612903 1.0 0.00000000 0.03225806 0.03225806 1.0 0.00000000 0.04838710 0.04838710 1.0 0.00000000 0.06451613 0.06451613 1.0 0.00000000 0.08064516 0.08064516 1.0 0.00000000 0.09677419 0.09677419 1.0 0.00000000 0.11290323 0.11290323 1.0 0.00000000 0.12903226 0.12903226 1.0 0.00000000 0.14516129 0.14516129 1.0 0.00000000 0.16129032 0.16129032 1.0 0.00000000 0.17741935 0.17741935 1.0 0.00000000 0.19354839 0.19354839 1.0 0.00000000 0.20967742 0.20967742 1.0 0.00000000 0.22580645 0.22580645 1.0 0.00000000 0.24193548 0.24193548 1.0 0.00000000 0.25806452 0.25806452 1.0 0.00000000 0.27419355 0.27419355 1.0 0.00000000 0.29032258 0.29032258 1.0 0.00000000 0.30645161 0.30645161 1.0 0.00000000 0.32258065 0.32258065 1.0 0.00000000 0.33870968 0.33870968 1.0 0.00000000 0.35483871 0.35483871 1.0 0.00000000 0.37096774 0.37096774 1.0 0.00000000 0.38709677 0.38709677 1.0 0.00000000 0.40322581 0.40322581 1.0 0.00000000 0.41935484 0.41935484 1.0 0.00000000 0.43548387 0.43548387 1.0 0.00000000 0.45161290 0.45161290 1.0 0.00000000 0.46774194 0.46774194 1.0 0.00000000 0.48387097 0.48387097 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48684211 0.48684211 0.48684211 1.0 0.47368421 0.47368421 0.47368421 1.0 0.46052632 0.46052632 0.46052632 1.0 0.44736842 0.44736842 0.44736842 1.0 0.43421053 0.43421053 0.43421053 1.0 0.42105263 0.42105263 0.42105263 1.0 0.40789474 0.40789474 0.40789474 1.0 0.39473684 0.39473684 0.39473684 1.0 0.38157895 0.38157895 0.38157895 1.0 0.36842105 0.36842105 0.36842105 1.0 0.35526316 0.35526316 0.35526316 1.0 0.34210526 0.34210526 0.34210526 1.0 0.32894737 0.32894737 0.32894737 1.0 0.31578947 0.31578947 0.31578947 1.0 0.30263158 0.30263158 0.30263158 1.0 0.28947368 0.28947368 0.28947368 1.0 0.27631579 0.27631579 0.27631579 1.0 0.26315789 0.26315789 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.23684211 0.23684211 1.0 0.22368421 0.22368421 0.22368421 1.0 0.21052632 0.21052632 0.21052632 1.0 0.19736842 0.19736842 0.19736842 1.0 0.18421053 0.18421053 0.18421053 1.0 0.17105263 0.17105263 0.17105263 1.0 0.15789474 0.15789474 0.15789474 1.0 0.14473684 0.14473684 0.14473684 1.0 0.13157895 0.13157895 0.13157895 1.0 0.11842105 0.11842105 0.11842105 1.0 0.10526316 0.10526316 0.10526316 1.0 0.09210526 0.09210526 0.09210526 1.0 0.07894737 0.07894737 0.07894737 1.0 0.06578947 0.06578947 0.06578947 1.0 0.05263158 0.05263158 0.05263158 1.0 0.03947368 0.03947368 0.03947368 1.0 0.02631579 0.02631579 0.02631579 1.0 0.01315789 0.01315789 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0