! Pwscf input file created with pymatgen.py ! Compound: TeSeO4 &control calculation = 'bands' prefix = 'TeSeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2316464080839999 celldm(2) = 1.5383379247015614 celldm(3) = 1.6949094083282352 celldm(4) = -0.4494691883024705 celldm(5) = -0.2899803869973218 celldm(6) = -0.0123915205480334 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF Te 127.6000 Te_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 -0.40740741 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 -0.37037037 0.00000000 1.0 0.00000000 -0.35185185 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31481481 0.00000000 1.0 0.00000000 -0.29629630 0.00000000 1.0 0.00000000 -0.27777778 0.00000000 1.0 0.00000000 -0.25925926 0.00000000 1.0 0.00000000 -0.24074074 0.00000000 1.0 0.00000000 -0.22222222 0.00000000 1.0 0.00000000 -0.20370370 0.00000000 1.0 0.00000000 -0.18518519 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.14814815 0.00000000 1.0 0.00000000 -0.12962963 0.00000000 1.0 0.00000000 -0.11111111 -0.00000000 1.0 0.00000000 -0.09259259 0.00000000 1.0 0.00000000 -0.07407407 -0.00000000 1.0 0.00000000 -0.05555556 -0.00000000 1.0 0.00000000 -0.03703704 -0.00000000 1.0 0.00000000 -0.01851852 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48837209 -0.48837209 0.00000000 1.0 0.47674419 -0.47674419 0.00000000 1.0 0.46511628 -0.46511628 0.00000000 1.0 0.45348837 -0.45348837 0.00000000 1.0 0.44186047 -0.44186047 0.00000000 1.0 0.43023256 -0.43023256 0.00000000 1.0 0.41860465 -0.41860465 0.00000000 1.0 0.40697674 -0.40697674 0.00000000 1.0 0.39534884 -0.39534884 0.00000000 1.0 0.38372093 -0.38372093 0.00000000 1.0 0.37209302 -0.37209302 0.00000000 1.0 0.36046512 -0.36046512 0.00000000 1.0 0.34883721 -0.34883721 0.00000000 1.0 0.33720930 -0.33720930 0.00000000 1.0 0.32558140 -0.32558140 0.00000000 1.0 0.31395349 -0.31395349 0.00000000 1.0 0.30232558 -0.30232558 0.00000000 1.0 0.29069767 -0.29069767 0.00000000 1.0 0.27906977 -0.27906977 0.00000000 1.0 0.26744186 -0.26744186 0.00000000 1.0 0.25581395 -0.25581395 0.00000000 1.0 0.24418605 -0.24418605 0.00000000 1.0 0.23255814 -0.23255814 0.00000000 1.0 0.22093023 -0.22093023 0.00000000 1.0 0.20930233 -0.20930233 0.00000000 1.0 0.19767442 -0.19767442 0.00000000 1.0 0.18604651 -0.18604651 0.00000000 1.0 0.17441860 -0.17441860 0.00000000 1.0 0.16279070 -0.16279070 0.00000000 1.0 0.15116279 -0.15116279 0.00000000 1.0 0.13953488 -0.13953488 0.00000000 1.0 0.12790698 -0.12790698 0.00000000 1.0 0.11627907 -0.11627907 0.00000000 1.0 0.10465116 -0.10465116 0.00000000 1.0 0.09302326 -0.09302326 0.00000000 1.0 0.08139535 -0.08139535 0.00000000 1.0 0.06976744 -0.06976744 0.00000000 1.0 0.05813953 -0.05813953 0.00000000 1.0 0.04651163 -0.04651163 0.00000000 1.0 0.03488372 -0.03488372 -0.00000000 1.0 0.02325581 -0.02325581 -0.00000000 1.0 0.01162791 -0.01162791 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01282051 0.00000000 0.01282051 1.0 -0.02564103 0.00000000 0.02564103 1.0 -0.03846154 0.00000000 0.03846154 1.0 -0.05128205 0.00000000 0.05128205 1.0 -0.06410256 0.00000000 0.06410256 1.0 -0.07692308 0.00000000 0.07692308 1.0 -0.08974359 -0.00000000 0.08974359 1.0 -0.10256410 0.00000000 0.10256410 1.0 -0.11538462 0.00000000 0.11538462 1.0 -0.12820513 0.00000000 0.12820513 1.0 -0.14102564 0.00000000 0.14102564 1.0 -0.15384615 0.00000000 0.15384615 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.17948718 -0.00000000 0.17948718 1.0 -0.19230769 0.00000000 0.19230769 1.0 -0.20512821 0.00000000 0.20512821 1.0 -0.21794872 -0.00000000 0.21794872 1.0 -0.23076923 0.00000000 0.23076923 1.0 -0.24358974 0.00000000 0.24358974 1.0 -0.25641026 0.00000000 0.25641026 1.0 -0.26923077 0.00000000 0.26923077 1.0 -0.28205128 0.00000000 0.28205128 1.0 -0.29487179 -0.00000000 0.29487179 1.0 -0.30769231 0.00000000 0.30769231 1.0 -0.32051282 0.00000000 0.32051282 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.34615385 -0.00000000 0.34615385 1.0 -0.35897436 -0.00000000 0.35897436 1.0 -0.37179487 -0.00000000 0.37179487 1.0 -0.38461538 0.00000000 0.38461538 1.0 -0.39743590 -0.00000000 0.39743590 1.0 -0.41025641 0.00000000 0.41025641 1.0 -0.42307692 0.00000000 0.42307692 1.0 -0.43589744 -0.00000000 0.43589744 1.0 -0.44871795 -0.00000000 0.44871795 1.0 -0.46153846 0.00000000 0.46153846 1.0 -0.47435897 -0.00000000 0.47435897 1.0 -0.48717949 0.00000000 0.48717949 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48863636 -0.48863636 0.48863636 1.0 -0.47727273 -0.47727273 0.47727273 1.0 -0.46590909 -0.46590909 0.46590909 1.0 -0.45454545 -0.45454545 0.45454545 1.0 -0.44318182 -0.44318182 0.44318182 1.0 -0.43181818 -0.43181818 0.43181818 1.0 -0.42045455 -0.42045455 0.42045455 1.0 -0.40909091 -0.40909091 0.40909091 1.0 -0.39772727 -0.39772727 0.39772727 1.0 -0.38636364 -0.38636364 0.38636364 1.0 -0.37500000 -0.37500000 0.37500000 1.0 -0.36363636 -0.36363636 0.36363636 1.0 -0.35227273 -0.35227273 0.35227273 1.0 -0.34090909 -0.34090909 0.34090909 1.0 -0.32954545 -0.32954545 0.32954545 1.0 -0.31818182 -0.31818182 0.31818182 1.0 -0.30681818 -0.30681818 0.30681818 1.0 -0.29545455 -0.29545455 0.29545455 1.0 -0.28409091 -0.28409091 0.28409091 1.0 -0.27272727 -0.27272727 0.27272727 1.0 -0.26136364 -0.26136364 0.26136364 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23863636 -0.23863636 0.23863636 1.0 -0.22727273 -0.22727273 0.22727273 1.0 -0.21590909 -0.21590909 0.21590909 1.0 -0.20454545 -0.20454545 0.20454545 1.0 -0.19318182 -0.19318182 0.19318182 1.0 -0.18181818 -0.18181818 0.18181818 1.0 -0.17045455 -0.17045455 0.17045455 1.0 -0.15909091 -0.15909091 0.15909091 1.0 -0.14772727 -0.14772727 0.14772727 1.0 -0.13636364 -0.13636364 0.13636364 1.0 -0.12500000 -0.12500000 0.12500000 1.0 -0.11363636 -0.11363636 0.11363636 1.0 -0.10227273 -0.10227273 0.10227273 1.0 -0.09090909 -0.09090909 0.09090909 1.0 -0.07954545 -0.07954545 0.07954545 1.0 -0.06818182 -0.06818182 0.06818182 1.0 -0.05681818 -0.05681818 0.05681818 1.0 -0.04545455 -0.04545455 0.04545455 1.0 -0.03409091 -0.03409091 0.03409091 1.0 -0.02272727 -0.02272727 0.02272727 1.0 -0.01136364 -0.01136364 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48148148 0.48148148 1.0 0.00000000 -0.46296296 0.46296296 1.0 0.00000000 -0.44444444 0.44444444 1.0 0.00000000 -0.42592593 0.42592593 1.0 0.00000000 -0.40740741 0.40740741 1.0 0.00000000 -0.38888889 0.38888889 1.0 0.00000000 -0.37037037 0.37037037 1.0 0.00000000 -0.35185185 0.35185185 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31481481 0.31481481 1.0 0.00000000 -0.29629630 0.29629630 1.0 0.00000000 -0.27777778 0.27777778 1.0 0.00000000 -0.25925926 0.25925926 1.0 0.00000000 -0.24074074 0.24074074 1.0 0.00000000 -0.22222222 0.22222222 1.0 0.00000000 -0.20370370 0.20370370 1.0 0.00000000 -0.18518519 0.18518519 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14814815 0.14814815 1.0 0.00000000 -0.12962963 0.12962963 1.0 0.00000000 -0.11111111 0.11111111 1.0 0.00000000 -0.09259259 0.09259259 1.0 0.00000000 -0.07407407 0.07407407 1.0 0.00000000 -0.05555556 0.05555556 1.0 0.00000000 -0.03703704 0.03703704 1.0 0.00000000 -0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0