! Pwscf input file created with ciftopw.py ! Compound: Mn3TeO6 &control calculation = 'bands' prefix = 'Mn3TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7811078524749959 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0115287153553858 celldm(5) = -0.0115287153553858 celldm(6) = -0.0115287153553858 nat = 20 ntyp = 3 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.01123412 -0.01149315 0.01123412 1.0 0.02246824 -0.02298630 0.02246824 1.0 0.03370236 -0.03447945 0.03370236 1.0 0.04493649 -0.04597261 0.04493649 1.0 0.05617061 -0.05746576 0.05617061 1.0 0.06740473 -0.06895891 0.06740473 1.0 0.07863885 -0.08045206 0.07863885 1.0 0.08987297 -0.09194521 0.08987297 1.0 0.10110709 -0.10343836 0.10110709 1.0 0.11234121 -0.11493151 0.11234121 1.0 0.12357534 -0.12642466 0.12357534 1.0 0.13480946 -0.13791782 0.13480946 1.0 0.14604358 -0.14941097 0.14604358 1.0 0.15727770 -0.16090412 0.15727770 1.0 0.16851182 -0.17239727 0.16851182 1.0 0.17974594 -0.18389042 0.17974594 1.0 0.19098006 -0.19538357 0.19098006 1.0 0.20221418 -0.20687672 0.20221418 1.0 0.21344831 -0.21836988 0.21344831 1.0 0.22468243 -0.22986303 0.22468243 1.0 0.23591655 -0.24135618 0.23591655 1.0 0.24715067 -0.25284933 0.24715067 1.0 0.25838479 -0.26434248 0.25838479 1.0 0.26961891 -0.27583563 0.26961891 1.0 0.28085303 -0.28732878 0.28085303 1.0 0.29208716 -0.29882194 0.29208716 1.0 0.30332128 -0.31031509 0.30332128 1.0 0.31455540 -0.32180824 0.31455540 1.0 0.32578952 -0.33330139 0.32578952 1.0 0.33702364 -0.34479454 0.33702364 1.0 0.34825776 -0.35628769 0.34825776 1.0 0.35949188 -0.36778084 0.35949188 1.0 0.37072601 -0.37927399 0.37072601 1.0 0.38196013 -0.39076715 0.38196013 1.0 0.39319425 -0.40226030 0.39319425 1.0 0.40442837 -0.41375345 0.40442837 1.0 0.41566249 -0.42524660 0.41566249 1.0 0.42689661 -0.43673975 0.42689661 1.0 0.43813073 -0.44823290 0.43813073 1.0 0.44936486 -0.45972605 0.44936486 1.0 0.46059898 -0.47121921 0.46059898 1.0 0.47183310 -0.48271236 0.47183310 1.0 0.48306722 -0.49420551 0.48306722 1.0 0.49430134 -0.50569866 0.49430134 1.0 0.49430134 -0.50569866 0.49430134 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49977205 -0.48022795 0.49977205 1.0 0.49954411 -0.46045589 0.49954411 1.0 0.49931616 -0.44068384 0.49931616 1.0 0.49908821 -0.42091179 0.49908821 1.0 0.49886027 -0.40113973 0.49886027 1.0 0.49863232 -0.38136768 0.49863232 1.0 0.49840438 -0.36159562 0.49840438 1.0 0.49817643 -0.34182357 0.49817643 1.0 0.49794848 -0.32205152 0.49794848 1.0 0.49772054 -0.30227946 0.49772054 1.0 0.49749259 -0.28250741 0.49749259 1.0 0.49726464 -0.26273536 0.49726464 1.0 0.49703670 -0.24296330 0.49703670 1.0 0.49680875 -0.22319125 0.49680875 1.0 0.49658080 -0.20341920 0.49658080 1.0 0.49635286 -0.18364714 0.49635286 1.0 0.49612491 -0.16387509 0.49612491 1.0 0.49589697 -0.14410303 0.49589697 1.0 0.49566902 -0.12433098 0.49566902 1.0 0.49544107 -0.10455893 0.49544107 1.0 0.49521313 -0.08478687 0.49521313 1.0 0.49498518 -0.06501482 0.49498518 1.0 0.49475723 -0.04524277 0.49475723 1.0 0.49452929 -0.02547071 0.49452929 1.0 0.49430134 -0.00569866 0.49430134 1.0 0.49407339 0.01407339 0.49407339 1.0 0.49384545 0.03384545 0.49384545 1.0 0.49361750 0.05361750 0.49361750 1.0 0.49338956 0.07338956 0.49338956 1.0 0.49316161 0.09316161 0.49316161 1.0 0.49293366 0.11293366 0.49293366 1.0 0.49270572 0.13270572 0.49270572 1.0 0.49247777 0.15247777 0.49247777 1.0 0.49224982 0.17224982 0.49224982 1.0 0.49202188 0.19202188 0.49202188 1.0 0.49179393 0.21179393 0.49179393 1.0 0.49156598 0.23156598 0.49156598 1.0 0.49133804 0.25133804 0.49133804 1.0 0.49111009 0.27111009 0.49111009 1.0 0.49088214 0.29088214 0.49088214 1.0 0.49065420 0.31065420 0.49065420 1.0 0.49042625 0.33042625 0.49042625 1.0 0.49019831 0.35019831 0.49019831 1.0 0.48997036 0.36997036 0.48997036 1.0 0.48974241 0.38974241 0.48974241 1.0 0.48951447 0.40951447 0.48951447 1.0 0.48928652 0.42928652 0.48928652 1.0 0.48905857 0.44905857 0.48905857 1.0 0.48883063 0.46883063 0.48883063 1.0 0.48860268 0.48860268 0.48860268 1.0 0.48860268 0.48860268 0.48860268 1.0 0.47749807 0.47749807 0.47749807 1.0 0.46639347 0.46639347 0.46639347 1.0 0.45528886 0.45528886 0.45528886 1.0 0.44418426 0.44418426 0.44418426 1.0 0.43307965 0.43307965 0.43307965 1.0 0.42197504 0.42197504 0.42197504 1.0 0.41087044 0.41087044 0.41087044 1.0 0.39976583 0.39976583 0.39976583 1.0 0.38866122 0.38866122 0.38866122 1.0 0.37755662 0.37755662 0.37755662 1.0 0.36645201 0.36645201 0.36645201 1.0 0.35534740 0.35534740 0.35534740 1.0 0.34424280 0.34424280 0.34424280 1.0 0.33313819 0.33313819 0.33313819 1.0 0.32203359 0.32203359 0.32203359 1.0 0.31092898 0.31092898 0.31092898 1.0 0.29982437 0.29982437 0.29982437 1.0 0.28871977 0.28871977 0.28871977 1.0 0.27761516 0.27761516 0.27761516 1.0 0.26651055 0.26651055 0.26651055 1.0 0.25540595 0.25540595 0.25540595 1.0 0.24430134 0.24430134 0.24430134 1.0 0.23319673 0.23319673 0.23319673 1.0 0.22209213 0.22209213 0.22209213 1.0 0.21098752 0.21098752 0.21098752 1.0 0.19988291 0.19988291 0.19988291 1.0 0.18877831 0.18877831 0.18877831 1.0 0.17767370 0.17767370 0.17767370 1.0 0.16656910 0.16656910 0.16656910 1.0 0.15546449 0.15546449 0.15546449 1.0 0.14435988 0.14435988 0.14435988 1.0 0.13325528 0.13325528 0.13325528 1.0 0.12215067 0.12215067 0.12215067 1.0 0.11104606 0.11104606 0.11104606 1.0 0.09994146 0.09994146 0.09994146 1.0 0.08883685 0.08883685 0.08883685 1.0 0.07773224 0.07773224 0.07773224 1.0 0.06662764 0.06662764 0.06662764 1.0 0.05552303 0.05552303 0.05552303 1.0 0.04441843 0.04441843 0.04441843 1.0 0.03331382 0.03331382 0.03331382 1.0 0.02220921 0.02220921 0.02220921 1.0 0.01110461 0.01110461 0.01110461 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.01388889 0.00000000 1.0 0.02777778 -0.02777778 0.00000000 1.0 0.04166667 -0.04166667 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.06944444 -0.06944444 0.00000000 1.0 0.08333333 -0.08333333 0.00000000 1.0 0.09722222 -0.09722222 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.13888889 -0.13888889 0.00000000 1.0 0.15277778 -0.15277778 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.18055556 -0.18055556 0.00000000 1.0 0.19444444 -0.19444444 0.00000000 1.0 0.20833333 -0.20833333 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.23611111 -0.23611111 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.26388889 -0.26388889 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.29166667 -0.29166667 0.00000000 1.0 0.30555556 -0.30555556 0.00000000 1.0 0.31944444 -0.31944444 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.34722222 -0.34722222 0.00000000 1.0 0.36111111 -0.36111111 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.40277778 -0.40277778 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.43055556 -0.43055556 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.45833333 -0.45833333 0.00000000 1.0 0.47222222 -0.47222222 0.00000000 1.0 0.48611111 -0.48611111 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50022795 -0.49977205 -0.01977205 1.0 0.50045589 -0.49954411 -0.03954411 1.0 0.50068384 -0.49931616 -0.05931616 1.0 0.50091179 -0.49908821 -0.07908821 1.0 0.50113973 -0.49886027 -0.09886027 1.0 0.50136768 -0.49863232 -0.11863232 1.0 0.50159562 -0.49840438 -0.13840438 1.0 0.50182357 -0.49817643 -0.15817643 1.0 0.50205152 -0.49794848 -0.17794848 1.0 0.50227946 -0.49772054 -0.19772054 1.0 0.50250741 -0.49749259 -0.21749259 1.0 0.50273536 -0.49726464 -0.23726464 1.0 0.50296330 -0.49703670 -0.25703670 1.0 0.50319125 -0.49680875 -0.27680875 1.0 0.50341920 -0.49658080 -0.29658080 1.0 0.50364714 -0.49635286 -0.31635286 1.0 0.50387509 -0.49612491 -0.33612491 1.0 0.50410303 -0.49589697 -0.35589697 1.0 0.50433098 -0.49566902 -0.37566902 1.0 0.50455893 -0.49544107 -0.39544107 1.0 0.50478687 -0.49521313 -0.41521313 1.0 0.50501482 -0.49498518 -0.43498518 1.0 0.50524277 -0.49475723 -0.45475723 1.0 0.50547071 -0.49452929 -0.47452929 1.0 0.50569866 -0.49430134 -0.49430134 1.0 0.50569866 -0.49430134 -0.49430134 1.0 0.51139732 -0.48860268 -0.48860268 1.0 0.51139732 -0.48860268 -0.48860268 1.0 0.51108073 -0.47503038 -0.47503038 1.0 0.51076413 -0.46145809 -0.46145809 1.0 0.51044754 -0.44788579 -0.44788579 1.0 0.51013095 -0.43431349 -0.43431349 1.0 0.50981436 -0.42074120 -0.42074120 1.0 0.50949777 -0.40716890 -0.40716890 1.0 0.50918117 -0.39359660 -0.39359660 1.0 0.50886458 -0.38002431 -0.38002431 1.0 0.50854799 -0.36645201 -0.36645201 1.0 0.50823140 -0.35287971 -0.35287971 1.0 0.50791480 -0.33930742 -0.33930742 1.0 0.50759821 -0.32573512 -0.32573512 1.0 0.50728162 -0.31216282 -0.31216282 1.0 0.50696503 -0.29859053 -0.29859053 1.0 0.50664844 -0.28501823 -0.28501823 1.0 0.50633184 -0.27144593 -0.27144593 1.0 0.50601525 -0.25787364 -0.25787364 1.0 0.50569866 -0.24430134 -0.24430134 1.0 0.50538207 -0.23072904 -0.23072904 1.0 0.50506548 -0.21715675 -0.21715675 1.0 0.50474888 -0.20358445 -0.20358445 1.0 0.50443229 -0.19001215 -0.19001215 1.0 0.50411570 -0.17643986 -0.17643986 1.0 0.50379911 -0.16286756 -0.16286756 1.0 0.50348251 -0.14929526 -0.14929526 1.0 0.50316592 -0.13572297 -0.13572297 1.0 0.50284933 -0.12215067 -0.12215067 1.0 0.50253274 -0.10857837 -0.10857837 1.0 0.50221615 -0.09500608 -0.09500608 1.0 0.50189955 -0.08143378 -0.08143378 1.0 0.50158296 -0.06786148 -0.06786148 1.0 0.50126637 -0.05428919 -0.05428919 1.0 0.50094978 -0.04071689 -0.04071689 1.0 0.50063318 -0.02714459 -0.02714459 1.0 0.50031659 -0.01357230 -0.01357230 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.01388889 0.01388889 1.0 0.50000000 -0.02777778 0.02777778 1.0 0.50000000 -0.04166667 0.04166667 1.0 0.50000000 -0.05555556 0.05555556 1.0 0.50000000 -0.06944444 0.06944444 1.0 0.50000000 -0.08333333 0.08333333 1.0 0.50000000 -0.09722222 0.09722222 1.0 0.50000000 -0.11111111 0.11111111 1.0 0.50000000 -0.12500000 0.12500000 1.0 0.50000000 -0.13888889 0.13888889 1.0 0.50000000 -0.15277778 0.15277778 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.18055556 0.18055556 1.0 0.50000000 -0.19444444 0.19444444 1.0 0.50000000 -0.20833333 0.20833333 1.0 0.50000000 -0.22222222 0.22222222 1.0 0.50000000 -0.23611111 0.23611111 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.26388889 0.26388889 1.0 0.50000000 -0.27777778 0.27777778 1.0 0.50000000 -0.29166667 0.29166667 1.0 0.50000000 -0.30555556 0.30555556 1.0 0.50000000 -0.31944444 0.31944444 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.34722222 0.34722222 1.0 0.50000000 -0.36111111 0.36111111 1.0 0.50000000 -0.37500000 0.37500000 1.0 0.50000000 -0.38888889 0.38888889 1.0 0.50000000 -0.40277778 0.40277778 1.0 0.50000000 -0.41666667 0.41666667 1.0 0.50000000 -0.43055556 0.43055556 1.0 0.50000000 -0.44444444 0.44444444 1.0 0.50000000 -0.45833333 0.45833333 1.0 0.50000000 -0.47222222 0.47222222 1.0 0.50000000 -0.48611111 0.48611111 1.0 0.50000000 -0.50000000 0.50000000 1.0