! Pwscf input file created with ciftopw.py ! Compound: NaZr2TiF11 &control calculation = 'bands' prefix = 'NaZr2TiF11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8089467166120325 celldm(2) = 1.0000000000000000 celldm(3) = 1.3650710757446325 celldm(4) = 0.3541689903347663 celldm(5) = 0.3541689903347663 celldm(6) = 0.2879122871585731 nat = 15 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF F 18.9984 F.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 262 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 -0.00000000 1.0 0.02564103 0.02564103 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05128205 0.05128205 -0.00000000 1.0 0.06410256 0.06410256 -0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.08974359 0.08974359 -0.00000000 1.0 0.10256410 0.10256410 -0.00000000 1.0 0.11538462 0.11538462 -0.00000000 1.0 0.12820513 0.12820513 -0.00000000 1.0 0.14102564 0.14102564 -0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.17948718 0.17948718 -0.00000000 1.0 0.19230769 0.19230769 -0.00000000 1.0 0.20512821 0.20512821 -0.00000000 1.0 0.21794872 0.21794872 -0.00000000 1.0 0.23076923 0.23076923 -0.00000000 1.0 0.24358974 0.24358974 -0.00000000 1.0 0.25641026 0.25641026 -0.00000000 1.0 0.26923077 0.26923077 -0.00000000 1.0 0.28205128 0.28205128 -0.00000000 1.0 0.29487179 0.29487179 -0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.32051282 0.32051282 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34615385 0.34615385 -0.00000000 1.0 0.35897436 0.35897436 -0.00000000 1.0 0.37179487 0.37179487 -0.00000000 1.0 0.38461538 0.38461538 -0.00000000 1.0 0.39743590 0.39743590 -0.00000000 1.0 0.41025641 0.41025641 -0.00000000 1.0 0.42307692 0.42307692 -0.00000000 1.0 0.43589744 0.43589744 -0.00000000 1.0 0.44871795 0.44871795 -0.00000000 1.0 0.46153846 0.46153846 -0.00000000 1.0 0.47435897 0.47435897 -0.00000000 1.0 0.48717949 0.48717949 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50573601 0.50573601 0.02210827 1.0 0.51147203 0.51147203 0.04421655 1.0 0.51720804 0.51720804 0.06632482 1.0 0.52294405 0.52294405 0.08843310 1.0 0.52868006 0.52868006 0.11054137 1.0 0.53441608 0.53441608 0.13264965 1.0 0.54015209 0.54015209 0.15475792 1.0 0.54015209 0.54015209 0.15475792 1.0 0.53792142 0.53792142 0.17393804 1.0 0.53569075 0.53569075 0.19311815 1.0 0.53346007 0.53346007 0.21229827 1.0 0.53122940 0.53122940 0.23147838 1.0 0.52899873 0.52899873 0.25065850 1.0 0.52676806 0.52676806 0.26983861 1.0 0.52453739 0.52453739 0.28901873 1.0 0.52230672 0.52230672 0.30819884 1.0 0.52007604 0.52007604 0.32737896 1.0 0.51784537 0.51784537 0.34655908 1.0 0.51561470 0.51561470 0.36573919 1.0 0.51338403 0.51338403 0.38491931 1.0 0.51115336 0.51115336 0.40409942 1.0 0.50892269 0.50892269 0.42327954 1.0 0.50669201 0.50669201 0.44245965 1.0 0.50446134 0.50446134 0.46163977 1.0 0.50223067 0.50223067 0.48081988 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51046332 0.48953668 0.50000000 1.0 0.52092664 0.47907336 0.50000000 1.0 0.53138995 0.46861005 0.50000000 1.0 0.54185327 0.45814673 0.50000000 1.0 0.55231659 0.44768341 0.50000000 1.0 0.56277991 0.43722009 0.50000000 1.0 0.57324323 0.42675677 0.50000000 1.0 0.58370654 0.41629346 0.50000000 1.0 0.59416986 0.40583014 0.50000000 1.0 0.60463318 0.39536682 0.50000000 1.0 0.61509650 0.38490350 0.50000000 1.0 0.62555981 0.37444019 0.50000000 1.0 0.63602313 0.36397687 0.50000000 1.0 0.64648645 0.35351355 0.50000000 1.0 0.65694977 0.34305023 0.50000000 1.0 0.66741309 0.33258691 0.50000000 1.0 0.33258691 -0.33258691 0.50000000 1.0 0.32185830 -0.32185830 0.50000000 1.0 0.31112969 -0.31112969 0.50000000 1.0 0.30040108 -0.30040108 0.50000000 1.0 0.28967247 -0.28967247 0.50000000 1.0 0.27894386 -0.27894386 0.50000000 1.0 0.26821525 -0.26821525 0.50000000 1.0 0.25748664 -0.25748664 0.50000000 1.0 0.24675803 -0.24675803 0.50000000 1.0 0.23602942 -0.23602942 0.50000000 1.0 0.22530081 -0.22530081 0.50000000 1.0 0.21457220 -0.21457220 0.50000000 1.0 0.20384359 -0.20384359 0.50000000 1.0 0.19311498 -0.19311498 0.50000000 1.0 0.18238637 -0.18238637 0.50000000 1.0 0.17165776 -0.17165776 0.50000000 1.0 0.16092915 -0.16092915 0.50000000 1.0 0.15020054 -0.15020054 0.50000000 1.0 0.13947193 -0.13947193 0.50000000 1.0 0.12874332 -0.12874332 0.50000000 1.0 0.11801471 -0.11801471 0.50000000 1.0 0.10728610 -0.10728610 0.50000000 1.0 0.09655749 -0.09655749 0.50000000 1.0 0.08582888 -0.08582888 0.50000000 1.0 0.07510027 -0.07510027 0.50000000 1.0 0.06437166 -0.06437166 0.50000000 1.0 0.05364305 -0.05364305 0.50000000 1.0 0.04291444 -0.04291444 0.50000000 1.0 0.03218583 -0.03218583 0.50000000 1.0 0.02145722 -0.02145722 0.50000000 1.0 0.01072861 -0.01072861 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01437025 0.01437025 0.51078881 1.0 0.02874049 0.02874049 0.52157763 1.0 0.04311074 0.04311074 0.53236644 1.0 0.05748099 0.05748099 0.54315526 1.0 0.07185124 0.07185124 0.55394407 1.0 0.08622148 0.08622148 0.56473289 1.0 0.10059173 0.10059173 0.57552170 1.0 0.11496198 0.11496198 0.58631052 1.0 0.12933222 0.12933222 0.59709933 1.0 0.14370247 0.14370247 0.60788815 1.0 0.15807272 0.15807272 0.61867696 1.0 0.17244297 0.17244297 0.62946578 1.0 0.18681321 0.18681321 0.64025459 1.0 0.20118346 0.20118346 0.65104341 1.0 0.21555371 0.21555371 0.66183222 1.0 0.22992396 0.22992396 0.67262104 1.0 0.24429420 0.24429420 0.68340985 1.0 0.25866445 0.25866445 0.69419867 1.0 0.27303470 0.27303470 0.70498748 1.0 0.28740494 0.28740494 0.71577630 1.0 0.30177519 0.30177519 0.72656511 1.0 0.31614544 0.31614544 0.73735393 1.0 0.33051569 0.33051569 0.74814274 1.0 0.34488593 0.34488593 0.75893156 1.0 0.35925618 0.35925618 0.76972037 1.0 0.37362643 0.37362643 0.78050919 1.0 0.38799667 0.38799667 0.79129800 1.0 0.40236692 0.40236692 0.80208682 1.0 0.41673717 0.41673717 0.81287563 1.0 0.43110742 0.43110742 0.82366445 1.0 0.44547766 0.44547766 0.83445326 1.0 0.45984791 0.45984791 0.84524208 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50979208 0.49020792 -0.00000000 1.0 0.51958416 0.48041584 -0.00000000 1.0 0.52937624 0.47062376 -0.00000000 1.0 0.53916832 0.46083168 -0.00000000 1.0 0.54896040 0.45103960 -0.00000000 1.0 0.55875248 0.44124752 -0.00000000 1.0 0.56854456 0.43145544 -0.00000000 1.0 0.57833664 0.42166336 -0.00000000 1.0 0.42166336 -0.42166336 0.00000000 1.0 0.41085148 -0.41085148 0.00000000 1.0 0.40003959 -0.40003959 0.00000000 1.0 0.38922771 -0.38922771 0.00000000 1.0 0.37841583 -0.37841583 0.00000000 1.0 0.36760395 -0.36760395 0.00000000 1.0 0.35679207 -0.35679207 0.00000000 1.0 0.34598019 -0.34598019 0.00000000 1.0 0.33516831 -0.33516831 0.00000000 1.0 0.32435643 -0.32435643 0.00000000 1.0 0.31354455 -0.31354455 0.00000000 1.0 0.30273267 -0.30273267 0.00000000 1.0 0.29192079 -0.29192079 0.00000000 1.0 0.28110890 -0.28110890 0.00000000 1.0 0.27029702 -0.27029702 0.00000000 1.0 0.25948514 -0.25948514 0.00000000 1.0 0.24867326 -0.24867326 0.00000000 1.0 0.23786138 -0.23786138 0.00000000 1.0 0.22704950 -0.22704950 0.00000000 1.0 0.21623762 -0.21623762 0.00000000 1.0 0.20542574 -0.20542574 0.00000000 1.0 0.19461386 -0.19461386 0.00000000 1.0 0.18380198 -0.18380198 0.00000000 1.0 0.17299009 -0.17299009 0.00000000 1.0 0.16217821 -0.16217821 0.00000000 1.0 0.15136633 -0.15136633 0.00000000 1.0 0.14055445 -0.14055445 0.00000000 1.0 0.12974257 -0.12974257 0.00000000 1.0 0.11893069 -0.11893069 0.00000000 1.0 0.10811881 -0.10811881 0.00000000 1.0 0.09730693 -0.09730693 0.00000000 1.0 0.08649505 -0.08649505 0.00000000 1.0 0.07568317 -0.07568317 0.00000000 1.0 0.06487129 -0.06487129 0.00000000 1.0 0.05405940 -0.05405940 0.00000000 1.0 0.04324752 -0.04324752 0.00000000 1.0 0.03243564 -0.03243564 0.00000000 1.0 0.02162376 -0.02162376 0.00000000 1.0 0.01081188 -0.01081188 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 -0.00000000 1.0 0.05000000 -0.00000000 -0.00000000 1.0 0.06666667 0.00000000 -0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10000000 -0.00000000 -0.00000000 1.0 0.11666667 0.00000000 0.00000000 1.0 0.13333333 0.00000000 -0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 -0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 -0.00000000 1.0 0.28333333 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 -0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.07812500 -0.00000000 0.07812500 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0