! Pwscf input file created with ciftopw.py ! Compound: TlHg5Cl11 &control calculation = 'bands' prefix = 'TlHg5Cl11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.3579113018883398 celldm(2) = 1.0000000000000000 celldm(3) = 0.7032891041223348 celldm(4) = 0.3047971722152831 celldm(5) = 0.3047971722152831 celldm(6) = -0.1865488593586655 nat = 17 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 211 0.00000000 0.00000000 0.00000000 1.0 0.01615002 0.01615002 0.00051512 1.0 0.03230003 0.03230003 0.00103024 1.0 0.04845005 0.04845005 0.00154537 1.0 0.06460007 0.06460007 0.00206049 1.0 0.08075008 0.08075008 0.00257561 1.0 0.09690010 0.09690010 0.00309073 1.0 0.11305012 0.11305012 0.00360585 1.0 0.12920013 0.12920013 0.00412098 1.0 0.14535015 0.14535015 0.00463610 1.0 0.16150017 0.16150017 0.00515122 1.0 0.17765018 0.17765018 0.00566634 1.0 0.19380020 0.19380020 0.00618147 1.0 0.20995022 0.20995022 0.00669659 1.0 0.22610023 0.22610023 0.00721171 1.0 0.24225025 0.24225025 0.00772683 1.0 0.25840026 0.25840026 0.00824195 1.0 0.27455028 0.27455028 0.00875708 1.0 0.29070030 0.29070030 0.00927220 1.0 0.30685031 0.30685031 0.00978732 1.0 0.32300033 0.32300033 0.01030244 1.0 0.33915035 0.33915035 0.01081756 1.0 0.35530036 0.35530036 0.01133269 1.0 0.37145038 0.37145038 0.01184781 1.0 0.38760040 0.38760040 0.01236293 1.0 0.38760040 0.38760040 0.01236293 1.0 0.39625264 0.39625264 0.03232711 1.0 0.40490488 0.40490488 0.05229129 1.0 0.41355712 0.41355712 0.07225547 1.0 0.42220935 0.42220935 0.09221965 1.0 0.43086159 0.43086159 0.11218383 1.0 0.43951383 0.43951383 0.13214801 1.0 0.44816607 0.44816607 0.15211219 1.0 0.45681831 0.45681831 0.17207637 1.0 0.46547055 0.46547055 0.19204055 1.0 0.47412279 0.47412279 0.21200473 1.0 0.48277503 0.48277503 0.23196891 1.0 0.49142727 0.49142727 0.25193309 1.0 0.50007951 0.50007951 0.27189727 1.0 0.50873175 0.50873175 0.29186145 1.0 0.51738399 0.51738399 0.31182563 1.0 0.52603623 0.52603623 0.33178981 1.0 0.53468847 0.53468847 0.35175399 1.0 0.54334071 0.54334071 0.37171817 1.0 0.55199294 0.55199294 0.39168235 1.0 0.56064518 0.56064518 0.41164653 1.0 0.56064518 0.56064518 0.41164653 1.0 0.55306454 0.55306454 0.42269072 1.0 0.54548389 0.54548389 0.43373490 1.0 0.53790324 0.53790324 0.44477908 1.0 0.53032259 0.53032259 0.45582327 1.0 0.52274194 0.52274194 0.46686745 1.0 0.51516130 0.51516130 0.47791163 1.0 0.50758065 0.50758065 0.48895582 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.52078181 0.47921819 0.50000000 1.0 0.54156361 0.45843639 0.50000000 1.0 0.56234542 0.43765458 0.50000000 1.0 0.58312722 0.41687278 0.50000000 1.0 0.60390903 0.39609097 0.50000000 1.0 0.62469084 0.37530916 0.50000000 1.0 0.64547264 0.35452736 0.50000000 1.0 0.66625445 0.33374555 0.50000000 1.0 0.68703626 0.31296374 0.50000000 1.0 0.31296374 -0.31296374 0.50000000 1.0 0.29060919 -0.29060919 0.50000000 1.0 0.26825464 -0.26825464 0.50000000 1.0 0.24590008 -0.24590008 0.50000000 1.0 0.22354553 -0.22354553 0.50000000 1.0 0.20119098 -0.20119098 0.50000000 1.0 0.17883643 -0.17883643 0.50000000 1.0 0.15648187 -0.15648187 0.50000000 1.0 0.13412732 -0.13412732 0.50000000 1.0 0.11177277 -0.11177277 0.50000000 1.0 0.08941821 -0.08941821 0.50000000 1.0 0.06706366 -0.06706366 0.50000000 1.0 0.04470911 -0.04470911 0.50000000 1.0 0.02235455 -0.02235455 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01787963 0.01787963 0.50942328 1.0 0.03575927 0.03575927 0.51884655 1.0 0.05363890 0.05363890 0.52826983 1.0 0.07151854 0.07151854 0.53769311 1.0 0.08939817 0.08939817 0.54711639 1.0 0.10727781 0.10727781 0.55653966 1.0 0.12515744 0.12515744 0.56596294 1.0 0.14303707 0.14303707 0.57538622 1.0 0.16091671 0.16091671 0.58480950 1.0 0.17879634 0.17879634 0.59423277 1.0 0.19667598 0.19667598 0.60365605 1.0 0.21455561 0.21455561 0.61307933 1.0 0.21455561 0.21455561 0.61307933 1.0 0.22954222 0.22954222 0.61143094 1.0 0.24452884 0.24452884 0.60978255 1.0 0.25951545 0.25951545 0.60813416 1.0 0.27450207 0.27450207 0.60648577 1.0 0.28948868 0.28948868 0.60483737 1.0 0.30447529 0.30447529 0.60318898 1.0 0.31946191 0.31946191 0.60154059 1.0 0.33444852 0.33444852 0.59989220 1.0 0.34943513 0.34943513 0.59824381 1.0 0.36442175 0.36442175 0.59659542 1.0 0.37940836 0.37940836 0.59494703 1.0 0.39439498 0.39439498 0.59329864 1.0 0.40938159 0.40938159 0.59165025 1.0 0.42436820 0.42436820 0.59000186 1.0 0.43935482 0.43935482 0.58835347 1.0 0.78544439 -0.21455561 0.38692067 1.0 0.77679215 -0.22320785 0.36695649 1.0 0.76813991 -0.23186009 0.34699231 1.0 0.75948767 -0.24051233 0.32702813 1.0 0.75083543 -0.24916457 0.30706395 1.0 0.74218319 -0.25781681 0.28709977 1.0 0.73353095 -0.26646905 0.26713559 1.0 0.72487871 -0.27512129 0.24717141 1.0 0.71622647 -0.28377353 0.22720723 1.0 0.70757424 -0.29242576 0.20724305 1.0 0.69892200 -0.30107800 0.18727887 1.0 0.69026976 -0.30973024 0.16731469 1.0 0.68161752 -0.31838248 0.14735051 1.0 0.67296528 -0.32703472 0.12738633 1.0 0.66431304 -0.33568696 0.10742215 1.0 0.65566080 -0.34433920 0.08745797 1.0 0.64700856 -0.35299144 0.06749379 1.0 0.63835632 -0.36164368 0.04752961 1.0 0.62970408 -0.37029592 0.02756543 1.0 0.62105184 -0.37894816 0.00760125 1.0 0.61239960 -0.38760040 -0.01236293 1.0 0.61239960 -0.38760040 -0.01236293 1.0 0.59834965 -0.40165035 -0.01081756 1.0 0.58429970 -0.41570030 -0.00927220 1.0 0.57024975 -0.42975025 -0.00772683 1.0 0.55619980 -0.44380020 -0.00618147 1.0 0.54214985 -0.45785015 -0.00463610 1.0 0.52809990 -0.47190010 -0.00309073 1.0 0.51404995 -0.48595005 -0.00154537 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.47826087 -0.47826087 0.00000000 1.0 0.45652174 -0.45652174 0.00000000 1.0 0.43478261 -0.43478261 0.00000000 1.0 0.41304348 -0.41304348 0.00000000 1.0 0.39130435 -0.39130435 0.00000000 1.0 0.36956522 -0.36956522 0.00000000 1.0 0.34782609 -0.34782609 0.00000000 1.0 0.32608696 -0.32608696 0.00000000 1.0 0.30434783 -0.30434783 0.00000000 1.0 0.28260870 -0.28260870 0.00000000 1.0 0.26086957 -0.26086957 0.00000000 1.0 0.23913043 -0.23913043 0.00000000 1.0 0.21739130 -0.21739130 0.00000000 1.0 0.19565217 -0.19565217 0.00000000 1.0 0.17391304 -0.17391304 0.00000000 1.0 0.15217391 -0.15217391 0.00000000 1.0 0.13043478 -0.13043478 0.00000000 1.0 0.10869565 -0.10869565 0.00000000 1.0 0.08695652 -0.08695652 0.00000000 1.0 0.06521739 -0.06521739 0.00000000 1.0 0.04347826 -0.04347826 0.00000000 1.0 0.02173913 -0.02173913 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.39473684 -0.00000000 0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48148148 -0.00000000 0.48148148 1.0 0.46296296 0.00000000 0.46296296 1.0 0.44444444 0.00000000 0.44444444 1.0 0.42592593 0.00000000 0.42592593 1.0 0.40740741 0.00000000 0.40740741 1.0 0.38888889 -0.00000000 0.38888889 1.0 0.37037037 0.00000000 0.37037037 1.0 0.35185185 -0.00000000 0.35185185 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31481481 -0.00000000 0.31481481 1.0 0.29629630 -0.00000000 0.29629630 1.0 0.27777778 -0.00000000 0.27777778 1.0 0.25925926 -0.00000000 0.25925926 1.0 0.24074074 0.00000000 0.24074074 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20370370 0.00000000 0.20370370 1.0 0.18518519 0.00000000 0.18518519 1.0 0.16666667 0.00000000 0.16666667 1.0 0.14814815 0.00000000 0.14814815 1.0 0.12962963 0.00000000 0.12962963 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09259259 -0.00000000 0.09259259 1.0 0.07407407 0.00000000 0.07407407 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.03703704 0.00000000 0.03703704 1.0 0.01851852 -0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0