! Pwscf input file created with ciftopw.py ! Compound: LiTaGeO5 &control calculation = 'bands' prefix = 'LiTaGeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4931019003442909 celldm(2) = 1.0000000000000000 celldm(3) = 1.3490708008024326 celldm(4) = 0.3364500409475001 celldm(5) = 0.3364500409475001 celldm(6) = -0.0689160087592630 nat = 16 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01140887 0.01140887 0.00517843 1.0 0.02281774 0.02281774 0.01035685 1.0 0.03422660 0.03422660 0.01553528 1.0 0.04563547 0.04563547 0.02071371 1.0 0.05704434 0.05704434 0.02589214 1.0 0.06845321 0.06845321 0.03107056 1.0 0.07986208 0.07986208 0.03624899 1.0 0.09127095 0.09127095 0.04142742 1.0 0.10267981 0.10267981 0.04660585 1.0 0.11408868 0.11408868 0.05178427 1.0 0.12549755 0.12549755 0.05696270 1.0 0.13690642 0.13690642 0.06214113 1.0 0.14831529 0.14831529 0.06731956 1.0 0.15972416 0.15972416 0.07249798 1.0 0.17113302 0.17113302 0.07767641 1.0 0.18254189 0.18254189 0.08285484 1.0 0.19395076 0.19395076 0.08803327 1.0 0.20535963 0.20535963 0.09321169 1.0 0.21676850 0.21676850 0.09839012 1.0 0.22817737 0.22817737 0.10356855 1.0 0.23958623 0.23958623 0.10874698 1.0 0.25099510 0.25099510 0.11392540 1.0 0.26240397 0.26240397 0.11910383 1.0 0.27381284 0.27381284 0.12428226 1.0 0.28522171 0.28522171 0.12946069 1.0 0.29663058 0.29663058 0.13463911 1.0 0.30803944 0.30803944 0.13981754 1.0 0.31944831 0.31944831 0.14499597 1.0 0.33085718 0.33085718 0.15017440 1.0 0.34226605 0.34226605 0.15535282 1.0 0.35367492 0.35367492 0.16053125 1.0 0.36508379 0.36508379 0.16570968 1.0 0.37649265 0.37649265 0.17088811 1.0 0.38790152 0.38790152 0.17606653 1.0 0.39931039 0.39931039 0.18124496 1.0 0.41071926 0.41071926 0.18642339 1.0 0.42212813 0.42212813 0.19160181 1.0 0.43353699 0.43353699 0.19678024 1.0 0.44494586 0.44494586 0.20195867 1.0 0.45635473 0.45635473 0.20713710 1.0 0.46776360 0.46776360 0.21231552 1.0 0.46776360 0.46776360 0.21231552 1.0 0.47339296 0.47339296 0.23488769 1.0 0.47902232 0.47902232 0.25745985 1.0 0.48465168 0.48465168 0.28003201 1.0 0.49028104 0.49028104 0.30260417 1.0 0.49591040 0.49591040 0.32517633 1.0 0.50153976 0.50153976 0.34774849 1.0 0.50716912 0.50716912 0.37032065 1.0 0.51279847 0.51279847 0.39289281 1.0 0.51842783 0.51842783 0.41546497 1.0 0.52405719 0.52405719 0.43803713 1.0 0.52968655 0.52968655 0.46060929 1.0 0.53531591 0.53531591 0.48318145 1.0 0.54094527 0.54094527 0.50575361 1.0 0.54657463 0.54657463 0.52832577 1.0 0.55220399 0.55220399 0.55089794 1.0 0.55220399 0.55220399 0.55089794 1.0 0.54617253 0.54617253 0.56242776 1.0 0.54014108 0.54014108 0.57395759 1.0 0.53410962 0.53410962 0.58548742 1.0 0.52807816 0.52807816 0.59701725 1.0 0.52204671 0.52204671 0.60854707 1.0 0.51601525 0.51601525 0.62007690 1.0 0.50998380 0.50998380 0.63160673 1.0 0.50395234 0.50395234 0.64313656 1.0 0.49792088 0.49792088 0.65466639 1.0 0.49188943 0.49188943 0.66619621 1.0 0.48585797 0.48585797 0.67772604 1.0 0.47982651 0.47982651 0.68925587 1.0 0.47379506 0.47379506 0.70078570 1.0 0.46776360 0.46776360 0.71231552 1.0 0.46173214 0.46173214 0.72384535 1.0 0.45570069 0.45570069 0.73537518 1.0 0.44966923 0.44966923 0.74690501 1.0 0.44363777 0.44363777 0.75843484 1.0 0.43760632 0.43760632 0.76996466 1.0 0.43157486 0.43157486 0.78149449 1.0 0.42554340 0.42554340 0.79302432 1.0 0.41951195 0.41951195 0.80455415 1.0 0.41348049 0.41348049 0.81608397 1.0 0.40744903 0.40744903 0.82761380 1.0 0.40141758 0.40141758 0.83914363 1.0 0.39538612 0.39538612 0.85067346 1.0 0.38935467 0.38935467 0.86220329 1.0 0.38332321 0.38332321 0.87373311 1.0 0.38332321 0.38332321 0.87373311 1.0 0.37134436 0.37134436 0.86205395 1.0 0.35936551 0.35936551 0.85037479 1.0 0.34738666 0.34738666 0.83869563 1.0 0.33540781 0.33540781 0.82701647 1.0 0.32342896 0.32342896 0.81533731 1.0 0.31145011 0.31145011 0.80365815 1.0 0.29947126 0.29947126 0.79197899 1.0 0.28749241 0.28749241 0.78029984 1.0 0.27551356 0.27551356 0.76862068 1.0 0.26353471 0.26353471 0.75694152 1.0 0.25155586 0.25155586 0.74526236 1.0 0.23957701 0.23957701 0.73358320 1.0 0.22759816 0.22759816 0.72190404 1.0 0.21561930 0.21561930 0.71022488 1.0 0.20364045 0.20364045 0.69854572 1.0 0.19166160 0.19166160 0.68686656 1.0 0.17968275 0.17968275 0.67518740 1.0 0.16770390 0.16770390 0.66350824 1.0 0.15572505 0.15572505 0.65182908 1.0 0.14374620 0.14374620 0.64014992 1.0 0.13176735 0.13176735 0.62847076 1.0 0.11978850 0.11978850 0.61679160 1.0 0.10780965 0.10780965 0.60511244 1.0 0.09583080 0.09583080 0.59343328 1.0 0.08385195 0.08385195 0.58175412 1.0 0.07187310 0.07187310 0.57007496 1.0 0.05989425 0.05989425 0.55839580 1.0 0.04791540 0.04791540 0.54671664 1.0 0.03593655 0.03593655 0.53503748 1.0 0.02395770 0.02395770 0.52335832 1.0 0.01197885 0.01197885 0.51167916 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 -0.01282051 0.50000000 1.0 0.02564103 -0.02564103 0.50000000 1.0 0.03846154 -0.03846154 0.50000000 1.0 0.05128205 -0.05128205 0.50000000 1.0 0.06410256 -0.06410256 0.50000000 1.0 0.07692308 -0.07692308 0.50000000 1.0 0.08974359 -0.08974359 0.50000000 1.0 0.10256410 -0.10256410 0.50000000 1.0 0.11538462 -0.11538462 0.50000000 1.0 0.12820513 -0.12820513 0.50000000 1.0 0.14102564 -0.14102564 0.50000000 1.0 0.15384615 -0.15384615 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.17948718 -0.17948718 0.50000000 1.0 0.19230769 -0.19230769 0.50000000 1.0 0.20512821 -0.20512821 0.50000000 1.0 0.21794872 -0.21794872 0.50000000 1.0 0.23076923 -0.23076923 0.50000000 1.0 0.24358974 -0.24358974 0.50000000 1.0 0.25641026 -0.25641026 0.50000000 1.0 0.26923077 -0.26923077 0.50000000 1.0 0.28205128 -0.28205128 0.50000000 1.0 0.29487179 -0.29487179 0.50000000 1.0 0.30769231 -0.30769231 0.50000000 1.0 0.32051282 -0.32051282 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.34615385 -0.34615385 0.50000000 1.0 0.35897436 -0.35897436 0.50000000 1.0 0.37179487 -0.37179487 0.50000000 1.0 0.38461538 -0.38461538 0.50000000 1.0 0.39743590 -0.39743590 0.50000000 1.0 0.41025641 -0.41025641 0.50000000 1.0 0.42307692 -0.42307692 0.50000000 1.0 0.43589744 -0.43589744 0.50000000 1.0 0.44871795 -0.44871795 0.50000000 1.0 0.46153846 -0.46153846 0.50000000 1.0 0.47435897 -0.47435897 0.50000000 1.0 0.48717949 -0.48717949 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48955920 -0.51044080 0.48982041 1.0 0.47911840 -0.52088160 0.47964083 1.0 0.46867761 -0.53132239 0.46946124 1.0 0.45823681 -0.54176319 0.45928165 1.0 0.44779601 -0.55220399 0.44910206 1.0 0.61667679 -0.38332321 0.12626689 1.0 0.61104743 -0.38895257 0.10369473 1.0 0.60541807 -0.39458193 0.08112257 1.0 0.59978871 -0.40021129 0.05855040 1.0 0.59415935 -0.40584065 0.03597824 1.0 0.58852999 -0.41147001 0.01340608 1.0 0.58290064 -0.41709936 -0.00916608 1.0 0.57727128 -0.42272872 -0.03173824 1.0 0.57164192 -0.42835808 -0.05431040 1.0 0.56601256 -0.43398744 -0.07688256 1.0 0.56038320 -0.43961680 -0.09945472 1.0 0.55475384 -0.44524616 -0.12202688 1.0 0.54912448 -0.45087552 -0.14459904 1.0 0.54349512 -0.45650488 -0.16717120 1.0 0.53786576 -0.46213424 -0.18974336 1.0 0.53223640 -0.46776360 -0.21231552 1.0 0.53223640 -0.46776360 -0.21231552 1.0 0.52975668 -0.47024332 -0.19598356 1.0 0.52727695 -0.47272305 -0.17965160 1.0 0.52479723 -0.47520277 -0.16331963 1.0 0.52231751 -0.47768249 -0.14698767 1.0 0.51983778 -0.48016222 -0.13065571 1.0 0.51735806 -0.48264194 -0.11432374 1.0 0.51487834 -0.48512166 -0.09799178 1.0 0.51239862 -0.48760138 -0.08165982 1.0 0.50991889 -0.49008111 -0.06532785 1.0 0.50743917 -0.49256083 -0.04899589 1.0 0.50495945 -0.49504055 -0.03266393 1.0 0.50247972 -0.49752028 -0.01633196 1.0 0.50000000 -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 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 0.00000000 -0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.48387097 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 0.00000000 0.40322581 1.0 0.38709677 0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 0.00000000 0.33870968 1.0 0.32258065 0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 0.00000000 0.29032258 1.0 0.27419355 0.00000000 0.27419355 1.0 0.25806452 0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 -0.00000000 0.11290323 1.0 0.09677419 -0.00000000 0.09677419 1.0 0.08064516 0.00000000 0.08064516 1.0 0.06451613 0.00000000 0.06451613 1.0 0.04838710 0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0