! Pwscf input file created with ciftopw.py ! Compound: TlV5Se8 &control calculation = 'bands' prefix = 'TlV5Se8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6484549188435480 celldm(2) = 1.0000000000000000 celldm(3) = 0.9533618887903712 celldm(4) = 0.2382204685188666 celldm(5) = 0.2382204685188666 celldm(6) = 0.9311488551381329 nat = 14 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 343 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.13888889 0.13888889 -0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.19444444 0.19444444 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.27777778 0.27777778 -0.00000000 1.0 0.30555556 0.30555556 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.36111111 0.36111111 0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.47222222 0.47222222 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50676782 0.50676782 0.02708493 1.0 0.51353564 0.51353564 0.05416985 1.0 0.52030347 0.52030347 0.08125478 1.0 0.52707129 0.52707129 0.10833971 1.0 0.53383911 0.53383911 0.13542463 1.0 0.54060693 0.54060693 0.16250956 1.0 0.54737476 0.54737476 0.18959449 1.0 0.55414258 0.55414258 0.21667941 1.0 0.56091040 0.56091040 0.24376434 1.0 0.56767822 0.56767822 0.27084927 1.0 0.57444605 0.57444605 0.29793419 1.0 0.58121387 0.58121387 0.32501912 1.0 0.58798169 0.58798169 0.35210405 1.0 0.59474951 0.59474951 0.37918897 1.0 0.60151734 0.60151734 0.40627390 1.0 0.60151734 0.60151734 0.40627390 1.0 0.58459778 0.58459778 0.42189492 1.0 0.56767822 0.56767822 0.43751593 1.0 0.55075867 0.55075867 0.45313695 1.0 0.53383911 0.53383911 0.46875797 1.0 0.51691956 0.51691956 0.48437898 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50545028 0.49454972 0.50000000 1.0 0.51090057 0.48909943 0.50000000 1.0 0.51635085 0.48364915 0.50000000 1.0 0.52180113 0.47819887 0.50000000 1.0 0.52725141 0.47274859 0.50000000 1.0 0.53270170 0.46729830 0.50000000 1.0 0.53815198 0.46184802 0.50000000 1.0 0.54360226 0.45639774 0.50000000 1.0 0.54905254 0.45094746 0.50000000 1.0 0.55450283 0.44549717 0.50000000 1.0 0.55995311 0.44004689 0.50000000 1.0 0.56540339 0.43459661 0.50000000 1.0 0.57085367 0.42914633 0.50000000 1.0 0.57630396 0.42369604 0.50000000 1.0 0.58175424 0.41824576 0.50000000 1.0 0.58720452 0.41279548 0.50000000 1.0 0.59265480 0.40734520 0.50000000 1.0 0.59810509 0.40189491 0.50000000 1.0 0.60355537 0.39644463 0.50000000 1.0 0.60900565 0.39099435 0.50000000 1.0 0.61445593 0.38554407 0.50000000 1.0 0.61990622 0.38009378 0.50000000 1.0 0.62535650 0.37464350 0.50000000 1.0 0.63080678 0.36919322 0.50000000 1.0 0.63625707 0.36374293 0.50000000 1.0 0.64170735 0.35829265 0.50000000 1.0 0.64715763 0.35284237 0.50000000 1.0 0.65260791 0.34739209 0.50000000 1.0 0.65805820 0.34194180 0.50000000 1.0 0.66350848 0.33649152 0.50000000 1.0 0.66895876 0.33104124 0.50000000 1.0 0.67440904 0.32559096 0.50000000 1.0 0.67985933 0.32014067 0.50000000 1.0 0.68530961 0.31469039 0.50000000 1.0 0.69075989 0.30924011 0.50000000 1.0 0.69621017 0.30378983 0.50000000 1.0 0.70166046 0.29833954 0.50000000 1.0 0.70711074 0.29288926 0.50000000 1.0 0.71256102 0.28743898 0.50000000 1.0 0.71801130 0.28198870 0.50000000 1.0 0.72346159 0.27653841 0.50000000 1.0 0.72891187 0.27108813 0.50000000 1.0 0.73436215 0.26563785 0.50000000 1.0 0.73981243 0.26018757 0.50000000 1.0 0.74526272 0.25473728 0.50000000 1.0 0.25473728 -0.25473728 0.50000000 1.0 0.24931734 -0.24931734 0.50000000 1.0 0.24389740 -0.24389740 0.50000000 1.0 0.23847746 -0.23847746 0.50000000 1.0 0.23305751 -0.23305751 0.50000000 1.0 0.22763757 -0.22763757 0.50000000 1.0 0.22221763 -0.22221763 0.50000000 1.0 0.21679769 -0.21679769 0.50000000 1.0 0.21137775 -0.21137775 0.50000000 1.0 0.20595780 -0.20595780 0.50000000 1.0 0.20053786 -0.20053786 0.50000000 1.0 0.19511792 -0.19511792 0.50000000 1.0 0.18969798 -0.18969798 0.50000000 1.0 0.18427803 -0.18427803 0.50000000 1.0 0.17885809 -0.17885809 0.50000000 1.0 0.17343815 -0.17343815 0.50000000 1.0 0.16801821 -0.16801821 0.50000000 1.0 0.16259827 -0.16259827 0.50000000 1.0 0.15717832 -0.15717832 0.50000000 1.0 0.15175838 -0.15175838 0.50000000 1.0 0.14633844 -0.14633844 0.50000000 1.0 0.14091850 -0.14091850 0.50000000 1.0 0.13549855 -0.13549855 0.50000000 1.0 0.13007861 -0.13007861 0.50000000 1.0 0.12465867 -0.12465867 0.50000000 1.0 0.11923873 -0.11923873 0.50000000 1.0 0.11381879 -0.11381879 0.50000000 1.0 0.10839884 -0.10839884 0.50000000 1.0 0.10297890 -0.10297890 0.50000000 1.0 0.09755896 -0.09755896 0.50000000 1.0 0.09213902 -0.09213902 0.50000000 1.0 0.08671908 -0.08671908 0.50000000 1.0 0.08129913 -0.08129913 0.50000000 1.0 0.07587919 -0.07587919 0.50000000 1.0 0.07045925 -0.07045925 0.50000000 1.0 0.06503931 -0.06503931 0.50000000 1.0 0.05961936 -0.05961936 0.50000000 1.0 0.05419942 -0.05419942 0.50000000 1.0 0.04877948 -0.04877948 0.50000000 1.0 0.04335954 -0.04335954 0.50000000 1.0 0.03793960 -0.03793960 0.50000000 1.0 0.03251965 -0.03251965 0.50000000 1.0 0.02709971 -0.02709971 0.50000000 1.0 0.02167977 -0.02167977 0.50000000 1.0 0.01625983 -0.01625983 0.50000000 1.0 0.01083988 -0.01083988 0.50000000 1.0 0.00541994 -0.00541994 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02846305 0.02846305 0.50669472 1.0 0.05692609 0.05692609 0.51338944 1.0 0.08538914 0.08538914 0.52008416 1.0 0.11385219 0.11385219 0.52677889 1.0 0.14231524 0.14231524 0.53347361 1.0 0.17077828 0.17077828 0.54016833 1.0 0.19924133 0.19924133 0.54686305 1.0 0.22770438 0.22770438 0.55355777 1.0 0.25616743 0.25616743 0.56025249 1.0 0.28463047 0.28463047 0.56694721 1.0 0.31309352 0.31309352 0.57364193 1.0 0.34155657 0.34155657 0.58033666 1.0 0.37001962 0.37001962 0.58703138 1.0 0.39848266 0.39848266 0.59372610 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50546660 0.49453340 0.00000000 1.0 0.51093319 0.48906681 0.00000000 1.0 0.51639979 0.48360021 0.00000000 1.0 0.52186638 0.47813362 0.00000000 1.0 0.52733298 0.47266702 0.00000000 1.0 0.53279957 0.46720043 0.00000000 1.0 0.53826617 0.46173383 0.00000000 1.0 0.54373276 0.45626724 0.00000000 1.0 0.54919936 0.45080064 0.00000000 1.0 0.55466596 0.44533404 0.00000000 1.0 0.56013255 0.43986745 0.00000000 1.0 0.56559915 0.43440085 0.00000000 1.0 0.57106574 0.42893426 0.00000000 1.0 0.57653234 0.42346766 0.00000000 1.0 0.58199893 0.41800107 0.00000000 1.0 0.58746553 0.41253447 0.00000000 1.0 0.59293212 0.40706788 0.00000000 1.0 0.59839872 0.40160128 0.00000000 1.0 0.60386531 0.39613469 0.00000000 1.0 0.60933191 0.39066809 0.00000000 1.0 0.61479851 0.38520149 0.00000000 1.0 0.62026510 0.37973490 0.00000000 1.0 0.62573170 0.37426830 0.00000000 1.0 0.63119829 0.36880171 0.00000000 1.0 0.63666489 0.36333511 0.00000000 1.0 0.64213148 0.35786852 0.00000000 1.0 0.64759808 0.35240192 0.00000000 1.0 0.65306467 0.34693533 0.00000000 1.0 0.65853127 0.34146873 0.00000000 1.0 0.66399787 0.33600213 0.00000000 1.0 0.66946446 0.33053554 0.00000000 1.0 0.67493106 0.32506894 0.00000000 1.0 0.68039765 0.31960235 0.00000000 1.0 0.68586425 0.31413575 0.00000000 1.0 0.69133084 0.30866916 0.00000000 1.0 0.69679744 0.30320256 0.00000000 1.0 0.70226403 0.29773597 0.00000000 1.0 0.70773063 0.29226937 0.00000000 1.0 0.71319722 0.28680278 0.00000000 1.0 0.71866382 0.28133618 0.00000000 1.0 0.72413042 0.27586958 0.00000000 1.0 0.72959701 0.27040299 0.00000000 1.0 0.73506361 0.26493639 0.00000000 1.0 0.74053020 0.25946980 0.00000000 1.0 0.25946980 -0.25946980 0.00000000 1.0 0.25406418 -0.25406418 0.00000000 1.0 0.24865856 -0.24865856 0.00000000 1.0 0.24325294 -0.24325294 0.00000000 1.0 0.23784731 -0.23784731 0.00000000 1.0 0.23244169 -0.23244169 0.00000000 1.0 0.22703607 -0.22703607 0.00000000 1.0 0.22163045 -0.22163045 0.00000000 1.0 0.21622483 -0.21622483 0.00000000 1.0 0.21081921 -0.21081921 0.00000000 1.0 0.20541359 -0.20541359 0.00000000 1.0 0.20000797 -0.20000797 0.00000000 1.0 0.19460235 -0.19460235 0.00000000 1.0 0.18919673 -0.18919673 0.00000000 1.0 0.18379111 -0.18379111 0.00000000 1.0 0.17838549 -0.17838549 0.00000000 1.0 0.17297987 -0.17297987 0.00000000 1.0 0.16757424 -0.16757424 0.00000000 1.0 0.16216862 -0.16216862 0.00000000 1.0 0.15676300 -0.15676300 0.00000000 1.0 0.15135738 -0.15135738 0.00000000 1.0 0.14595176 -0.14595176 0.00000000 1.0 0.14054614 -0.14054614 0.00000000 1.0 0.13514052 -0.13514052 0.00000000 1.0 0.12973490 -0.12973490 0.00000000 1.0 0.12432928 -0.12432928 0.00000000 1.0 0.11892366 -0.11892366 0.00000000 1.0 0.11351804 -0.11351804 0.00000000 1.0 0.10811242 -0.10811242 0.00000000 1.0 0.10270679 -0.10270679 0.00000000 1.0 0.09730117 -0.09730117 0.00000000 1.0 0.09189555 -0.09189555 0.00000000 1.0 0.08648993 -0.08648993 0.00000000 1.0 0.08108431 -0.08108431 0.00000000 1.0 0.07567869 -0.07567869 0.00000000 1.0 0.07027307 -0.07027307 0.00000000 1.0 0.06486745 -0.06486745 0.00000000 1.0 0.05946183 -0.05946183 0.00000000 1.0 0.05405621 -0.05405621 0.00000000 1.0 0.04865059 -0.04865059 0.00000000 1.0 0.04324497 -0.04324497 0.00000000 1.0 0.03783935 -0.03783935 0.00000000 1.0 0.03243372 -0.03243372 0.00000000 1.0 0.02702810 -0.02702810 0.00000000 1.0 0.02162248 -0.02162248 0.00000000 1.0 0.01621686 -0.01621686 0.00000000 1.0 0.01081124 -0.01081124 0.00000000 1.0 0.00540562 -0.00540562 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 0.07446809 0.00000000 -0.00000000 1.0 0.08510638 0.00000000 0.00000000 1.0 0.09574468 0.00000000 0.00000000 1.0 0.10638298 0.00000000 0.00000000 1.0 0.11702128 0.00000000 0.00000000 1.0 0.12765957 0.00000000 0.00000000 1.0 0.13829787 0.00000000 0.00000000 1.0 0.14893617 0.00000000 -0.00000000 1.0 0.15957447 0.00000000 0.00000000 1.0 0.17021277 0.00000000 0.00000000 1.0 0.18085106 0.00000000 0.00000000 1.0 0.19148936 0.00000000 0.00000000 1.0 0.20212766 0.00000000 0.00000000 1.0 0.21276596 0.00000000 0.00000000 1.0 0.22340426 0.00000000 0.00000000 1.0 0.23404255 0.00000000 0.00000000 1.0 0.24468085 0.00000000 -0.00000000 1.0 0.25531915 0.00000000 0.00000000 1.0 0.26595745 -0.00000000 0.00000000 1.0 0.27659574 0.00000000 0.00000000 1.0 0.28723404 0.00000000 0.00000000 1.0 0.29787234 0.00000000 -0.00000000 1.0 0.30851064 0.00000000 0.00000000 1.0 0.31914894 0.00000000 0.00000000 1.0 0.32978723 0.00000000 0.00000000 1.0 0.34042553 0.00000000 0.00000000 1.0 0.35106383 0.00000000 -0.00000000 1.0 0.36170213 0.00000000 0.00000000 1.0 0.37234043 0.00000000 0.00000000 1.0 0.38297872 0.00000000 0.00000000 1.0 0.39361702 0.00000000 0.00000000 1.0 0.40425532 0.00000000 0.00000000 1.0 0.41489362 0.00000000 0.00000000 1.0 0.42553191 0.00000000 0.00000000 1.0 0.43617021 0.00000000 -0.00000000 1.0 0.44680851 0.00000000 0.00000000 1.0 0.45744681 0.00000000 0.00000000 1.0 0.46808511 0.00000000 0.00000000 1.0 0.47872340 0.00000000 -0.00000000 1.0 0.48936170 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48979592 0.00000000 0.48979592 1.0 0.47959184 -0.00000000 0.47959184 1.0 0.46938776 0.00000000 0.46938776 1.0 0.45918367 0.00000000 0.45918367 1.0 0.44897959 0.00000000 0.44897959 1.0 0.43877551 0.00000000 0.43877551 1.0 0.42857143 -0.00000000 0.42857143 1.0 0.41836735 0.00000000 0.41836735 1.0 0.40816327 0.00000000 0.40816327 1.0 0.39795918 0.00000000 0.39795918 1.0 0.38775510 0.00000000 0.38775510 1.0 0.37755102 0.00000000 0.37755102 1.0 0.36734694 0.00000000 0.36734694 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34693878 0.00000000 0.34693878 1.0 0.33673469 0.00000000 0.33673469 1.0 0.32653061 0.00000000 0.32653061 1.0 0.31632653 0.00000000 0.31632653 1.0 0.30612245 0.00000000 0.30612245 1.0 0.29591837 0.00000000 0.29591837 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27551020 0.00000000 0.27551020 1.0 0.26530612 0.00000000 0.26530612 1.0 0.25510204 0.00000000 0.25510204 1.0 0.24489796 0.00000000 0.24489796 1.0 0.23469388 0.00000000 0.23469388 1.0 0.22448980 0.00000000 0.22448980 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20408163 0.00000000 0.20408163 1.0 0.19387755 0.00000000 0.19387755 1.0 0.18367347 0.00000000 0.18367347 1.0 0.17346939 0.00000000 0.17346939 1.0 0.16326531 -0.00000000 0.16326531 1.0 0.15306122 0.00000000 0.15306122 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.13265306 0.00000000 0.13265306 1.0 0.12244898 -0.00000000 0.12244898 1.0 0.11224490 0.00000000 0.11224490 1.0 0.10204082 0.00000000 0.10204082 1.0 0.09183673 0.00000000 0.09183673 1.0 0.08163265 0.00000000 0.08163265 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.06122449 0.00000000 0.06122449 1.0 0.05102041 0.00000000 0.05102041 1.0 0.04081633 0.00000000 0.04081633 1.0 0.03061224 0.00000000 0.03061224 1.0 0.02040816 -0.00000000 0.02040816 1.0 0.01020408 0.00000000 0.01020408 1.0 0.00000000 0.00000000 0.00000000 1.0