Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)(::DFTK.var"#anderson#981"{DFTK.var"#anderson#980#982"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0413536718779442 + 0.010988197650744862im 0.029967613190441313 - 0.038519286058656774im … -0.009294877837778468 - 0.04469132757452379im -0.01388519694845781 - 0.0015331614892858765im; 0.031912029409402874 - 0.0203247338651776im -0.0020026219950332815 - 0.009745525072330619im … -0.049363981988235224 - 0.0207413290097661im 0.005068218917684273 + 0.010799345484894137im; … ; -0.010822389782865292 - 0.06769239941533922im -0.013685985435999831 + 0.007808847665188823im … 0.07320778666631847 - 0.0036543683050533496im 0.06826308037790801 - 0.05692454661384468im; -0.026373444212411515 + 0.005540131638853761im 0.03667941804857071 + 0.010851549779244594im … 0.03772380635366564 - 0.051427779860013546im -0.005779430876160593 - 0.056868328913317515im;;; -0.03187704024533086 - 0.0020822516095168053im -0.05754793048161941 + 0.07226423300106749im … 0.009787986838742265 - 0.015468986488450272im 0.019879210937593844 - 0.01118621123530529im; -0.0317963835253218 + 0.08024968033952556im 0.046950833089651756 + 0.10492806800600787im … -0.022228066302250743 - 0.019494653724280265im 0.004319734584450258 - 0.020705455184390112im; … ; 0.005804970658748548 + 0.04887052944057629im 0.03334059938764659 + 0.009782320339242104im … -0.01213449246655058 - 0.02085525260548257im -0.01979802775923973 + 0.01209224115722901im; 0.0408756414855312 + 0.015200061385541128im -0.02353735759024903 - 0.011498699538409277im … -0.00913625031732156 + 0.020463094660210006im 0.027546073804454882 + 0.04620019695881774im;;; -0.05762601369759166 + 0.15384192501231997im 0.05557552482185913 + 0.14428620067575876im … -0.07439123871091899 - 0.05884928639257036im -0.11116503002950412 + 0.03691101867177539im; 0.055283478883299715 + 0.09217704469804003im 0.05232539005724296 + 0.01251020454586024im … -0.02536193546582464 - 0.009741850612603579im -0.012881799734229121 + 0.04670573298816924im; … ; -0.002561760707434947 - 0.012389314065979373im -0.04177672299921818 + 0.0054936085032536025im … -0.0010955320869029395 + 0.012215473472420135im 0.01150104400028551 - 0.0001344598716750134im; -0.0939244678043244 + 0.027988141427495207im -0.06498874907494244 + 0.11341777747936144im … 0.005371318376474043 - 0.04845638309504145im -0.05528809010819092 - 0.044766734282498014im;;; … ;;; 0.0008467247006088991 + 0.021503723336463172im 0.05072599355764026 - 0.08923655359735697im … -0.04260711003113995 - 0.07928630402630796im -0.13179505759882532 - 0.03246847724469787im; 0.03957245682671305 - 0.022346104985849262im -0.026276186675057614 - 0.10761929505199316im … -0.06213003790749143 - 0.010467936885434737im -0.06463691617498551 + 0.05347986666354376im; … ; -0.0681179831823135 - 0.15972742569966913im -0.03321689109382736 - 0.02113081656476041im … 0.18995637335818416 - 0.09257508721764957im 0.09484162517806519 - 0.24560520877834247im; -0.08356433863324134 - 0.032086898712756516im 0.03853677298254 - 0.019573090698358095im … 0.06523264771403313 - 0.14470217250271195im -0.07979542053910832 - 0.19102875792126506im;;; 0.07778205156828576 - 0.15530035082090266im -0.05613820814711668 - 0.15501094374005486im … -0.05434689438251169 - 0.0025319932130828463im 0.045620481342833606 + 0.006183496632459453im; -0.05314160934002559 - 0.14345754098583754im -0.10532685207033188 - 0.04820454079889787im … -0.02893596939711728 + 0.011126715800182697im 0.03177004755757462 - 0.05846994075766529im; … ; 0.02313840969337795 - 0.0003529207653485368im 0.08692491542327131 - 0.05047728912292858im … 0.06478959115779387 - 0.19891681083404367im -0.057624314573814214 - 0.12768213826204697im; 0.13430375677951434 - 0.06236858507031153im 0.05851525589974005 - 0.15806360775716005im … -0.041947139531148855 - 0.08706176054782853im -0.0001649597327103361 - 0.00033721985148293596im;;; -0.059440303047430795 - 0.10384985353166101im 0.004955663577550371 - 0.009851097491792991im … 0.04661865369214087 - 0.042030673927710746im 0.03783412924797802 - 0.12486244801719736im; -0.0648952450402906 - 0.011933845208216408im 0.024967466887013647 - 0.0023018063426038723im … -0.01817017070748847 - 0.07650563287472739im -0.06845324759762278 - 0.08035165486571828im; … ; 0.11952028571773662 - 0.07815762434331715im 0.02360301785458766 - 0.10675911475459453im … -0.004419285206739224 - 0.02370093881088594im 0.06435060035879817 + 0.014139774416656313im; 0.03272710802919694 - 0.1583047222311179im -0.03914681577671713 - 0.07153634125332584im … 0.056024057710091515 + 0.0052667348388519275im 0.10574063791795289 - 0.06534674301353074im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0413536718779442 + 0.010988197650744862im 0.029967613190441313 - 0.038519286058656774im … -0.009294877837778468 - 0.04469132757452379im -0.01388519694845781 - 0.0015331614892858765im; 0.031912029409402874 - 0.0203247338651776im -0.0020026219950332815 - 0.009745525072330619im … -0.049363981988235224 - 0.0207413290097661im 0.005068218917684273 + 0.010799345484894137im; … ; -0.010822389782865292 - 0.06769239941533922im -0.013685985435999831 + 0.007808847665188823im … 0.07320778666631847 - 0.0036543683050533496im 0.06826308037790801 - 0.05692454661384468im; -0.026373444212411515 + 0.005540131638853761im 0.03667941804857071 + 0.010851549779244594im … 0.03772380635366564 - 0.051427779860013546im -0.005779430876160593 - 0.056868328913317515im;;; -0.03187704024533086 - 0.0020822516095168053im -0.05754793048161941 + 0.07226423300106749im … 0.009787986838742265 - 0.015468986488450272im 0.019879210937593844 - 0.01118621123530529im; -0.0317963835253218 + 0.08024968033952556im 0.046950833089651756 + 0.10492806800600787im … -0.022228066302250743 - 0.019494653724280265im 0.004319734584450258 - 0.020705455184390112im; … ; 0.005804970658748548 + 0.04887052944057629im 0.03334059938764659 + 0.009782320339242104im … -0.01213449246655058 - 0.02085525260548257im -0.01979802775923973 + 0.01209224115722901im; 0.0408756414855312 + 0.015200061385541128im -0.02353735759024903 - 0.011498699538409277im … -0.00913625031732156 + 0.020463094660210006im 0.027546073804454882 + 0.04620019695881774im;;; -0.05762601369759166 + 0.15384192501231997im 0.05557552482185913 + 0.14428620067575876im … -0.07439123871091899 - 0.05884928639257036im -0.11116503002950412 + 0.03691101867177539im; 0.055283478883299715 + 0.09217704469804003im 0.05232539005724296 + 0.01251020454586024im … -0.02536193546582464 - 0.009741850612603579im -0.012881799734229121 + 0.04670573298816924im; … ; -0.002561760707434947 - 0.012389314065979373im -0.04177672299921818 + 0.0054936085032536025im … -0.0010955320869029395 + 0.012215473472420135im 0.01150104400028551 - 0.0001344598716750134im; -0.0939244678043244 + 0.027988141427495207im -0.06498874907494244 + 0.11341777747936144im … 0.005371318376474043 - 0.04845638309504145im -0.05528809010819092 - 0.044766734282498014im;;; … ;;; 0.0008467247006088991 + 0.021503723336463172im 0.05072599355764026 - 0.08923655359735697im … -0.04260711003113995 - 0.07928630402630796im -0.13179505759882532 - 0.03246847724469787im; 0.03957245682671305 - 0.022346104985849262im -0.026276186675057614 - 0.10761929505199316im … -0.06213003790749143 - 0.010467936885434737im -0.06463691617498551 + 0.05347986666354376im; … ; -0.0681179831823135 - 0.15972742569966913im -0.03321689109382736 - 0.02113081656476041im … 0.18995637335818416 - 0.09257508721764957im 0.09484162517806519 - 0.24560520877834247im; -0.08356433863324134 - 0.032086898712756516im 0.03853677298254 - 0.019573090698358095im … 0.06523264771403313 - 0.14470217250271195im -0.07979542053910832 - 0.19102875792126506im;;; 0.07778205156828576 - 0.15530035082090266im -0.05613820814711668 - 0.15501094374005486im … -0.05434689438251169 - 0.0025319932130828463im 0.045620481342833606 + 0.006183496632459453im; -0.05314160934002559 - 0.14345754098583754im -0.10532685207033188 - 0.04820454079889787im … -0.02893596939711728 + 0.011126715800182697im 0.03177004755757462 - 0.05846994075766529im; … ; 0.02313840969337795 - 0.0003529207653485368im 0.08692491542327131 - 0.05047728912292858im … 0.06478959115779387 - 0.19891681083404367im -0.057624314573814214 - 0.12768213826204697im; 0.13430375677951434 - 0.06236858507031153im 0.05851525589974005 - 0.15806360775716005im … -0.041947139531148855 - 0.08706176054782853im -0.0001649597327103361 - 0.00033721985148293596im;;; -0.059440303047430795 - 0.10384985353166101im 0.004955663577550371 - 0.009851097491792991im … 0.04661865369214087 - 0.042030673927710746im 0.03783412924797802 - 0.12486244801719736im; -0.0648952450402906 - 0.011933845208216408im 0.024967466887013647 - 0.0023018063426038723im … -0.01817017070748847 - 0.07650563287472739im -0.06845324759762278 - 0.08035165486571828im; … ; 0.11952028571773662 - 0.07815762434331715im 0.02360301785458766 - 0.10675911475459453im … -0.004419285206739224 - 0.02370093881088594im 0.06435060035879817 + 0.014139774416656313im; 0.03272710802919694 - 0.1583047222311179im -0.03914681577671713 - 0.07153634125332584im … 0.056024057710091515 + 0.0052667348388519275im 0.10574063791795289 - 0.06534674301353074im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0413536718779442 + 0.010988197650744862im 0.029967613190441313 - 0.038519286058656774im … -0.009294877837778468 - 0.04469132757452379im -0.01388519694845781 - 0.0015331614892858765im; 0.031912029409402874 - 0.0203247338651776im -0.0020026219950332815 - 0.009745525072330619im … -0.049363981988235224 - 0.0207413290097661im 0.005068218917684273 + 0.010799345484894137im; … ; -0.010822389782865292 - 0.06769239941533922im -0.013685985435999831 + 0.007808847665188823im … 0.07320778666631847 - 0.0036543683050533496im 0.06826308037790801 - 0.05692454661384468im; -0.026373444212411515 + 0.005540131638853761im 0.03667941804857071 + 0.010851549779244594im … 0.03772380635366564 - 0.051427779860013546im -0.005779430876160593 - 0.056868328913317515im;;; -0.03187704024533086 - 0.0020822516095168053im -0.05754793048161941 + 0.07226423300106749im … 0.009787986838742265 - 0.015468986488450272im 0.019879210937593844 - 0.01118621123530529im; -0.0317963835253218 + 0.08024968033952556im 0.046950833089651756 + 0.10492806800600787im … -0.022228066302250743 - 0.019494653724280265im 0.004319734584450258 - 0.020705455184390112im; … ; 0.005804970658748548 + 0.04887052944057629im 0.03334059938764659 + 0.009782320339242104im … -0.01213449246655058 - 0.02085525260548257im -0.01979802775923973 + 0.01209224115722901im; 0.0408756414855312 + 0.015200061385541128im -0.02353735759024903 - 0.011498699538409277im … -0.00913625031732156 + 0.020463094660210006im 0.027546073804454882 + 0.04620019695881774im;;; -0.05762601369759166 + 0.15384192501231997im 0.05557552482185913 + 0.14428620067575876im … -0.07439123871091899 - 0.05884928639257036im -0.11116503002950412 + 0.03691101867177539im; 0.055283478883299715 + 0.09217704469804003im 0.05232539005724296 + 0.01251020454586024im … -0.02536193546582464 - 0.009741850612603579im -0.012881799734229121 + 0.04670573298816924im; … ; -0.002561760707434947 - 0.012389314065979373im -0.04177672299921818 + 0.0054936085032536025im … -0.0010955320869029395 + 0.012215473472420135im 0.01150104400028551 - 0.0001344598716750134im; -0.0939244678043244 + 0.027988141427495207im -0.06498874907494244 + 0.11341777747936144im … 0.005371318376474043 - 0.04845638309504145im -0.05528809010819092 - 0.044766734282498014im;;; … ;;; 0.0008467247006088991 + 0.021503723336463172im 0.05072599355764026 - 0.08923655359735697im … -0.04260711003113995 - 0.07928630402630796im -0.13179505759882532 - 0.03246847724469787im; 0.03957245682671305 - 0.022346104985849262im -0.026276186675057614 - 0.10761929505199316im … -0.06213003790749143 - 0.010467936885434737im -0.06463691617498551 + 0.05347986666354376im; … ; -0.0681179831823135 - 0.15972742569966913im -0.03321689109382736 - 0.02113081656476041im … 0.18995637335818416 - 0.09257508721764957im 0.09484162517806519 - 0.24560520877834247im; -0.08356433863324134 - 0.032086898712756516im 0.03853677298254 - 0.019573090698358095im … 0.06523264771403313 - 0.14470217250271195im -0.07979542053910832 - 0.19102875792126506im;;; 0.07778205156828576 - 0.15530035082090266im -0.05613820814711668 - 0.15501094374005486im … -0.05434689438251169 - 0.0025319932130828463im 0.045620481342833606 + 0.006183496632459453im; -0.05314160934002559 - 0.14345754098583754im -0.10532685207033188 - 0.04820454079889787im … -0.02893596939711728 + 0.011126715800182697im 0.03177004755757462 - 0.05846994075766529im; … ; 0.02313840969337795 - 0.0003529207653485368im 0.08692491542327131 - 0.05047728912292858im … 0.06478959115779387 - 0.19891681083404367im -0.057624314573814214 - 0.12768213826204697im; 0.13430375677951434 - 0.06236858507031153im 0.05851525589974005 - 0.15806360775716005im … -0.041947139531148855 - 0.08706176054782853im -0.0001649597327103361 - 0.00033721985148293596im;;; -0.059440303047430795 - 0.10384985353166101im 0.004955663577550371 - 0.009851097491792991im … 0.04661865369214087 - 0.042030673927710746im 0.03783412924797802 - 0.12486244801719736im; -0.0648952450402906 - 0.011933845208216408im 0.024967466887013647 - 0.0023018063426038723im … -0.01817017070748847 - 0.07650563287472739im -0.06845324759762278 - 0.08035165486571828im; … ; 0.11952028571773662 - 0.07815762434331715im 0.02360301785458766 - 0.10675911475459453im … -0.004419285206739224 - 0.02370093881088594im 0.06435060035879817 + 0.014139774416656313im; 0.03272710802919694 - 0.1583047222311179im -0.03914681577671713 - 0.07153634125332584im … 0.056024057710091515 + 0.0052667348388519275im 0.10574063791795289 - 0.06534674301353074im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668728042 -11.100308396745216 … -8.28984577241502 -11.100308396745278; -11.100308396745216 -9.130057825950384 … -9.130057795899091 -11.100308356762241; … ; -8.28984577241502 -9.130057795899091 … -4.149589921645706 -6.287956198201818; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.111848223580072;;; -11.100308396745218 -9.130057825950383 … -9.130057795899093 -11.100308356762241; -9.130057825950384 -6.903159481984609 … -9.130057827300066 -10.053883826554854; … ; -9.130057795899091 -9.130057827300066 … -5.294353669216864 -7.5473992065241795; -11.100308356762241 -10.053883826554854 … -7.547399206524181 -10.053883826554959;;; -8.289845772415319 -6.3076219315192015 … -8.289845781014273 -9.111848193528742; -6.307621931519203 -4.516655665818174 … -7.5473992376140115 -7.547399206524412; … ; -8.289845781014272 -7.547399237614011 … -5.76896908358371 -7.547399237614083; -9.111848193528742 -7.547399206524412 … -7.5473992376140835 -9.111848224929979;;; … ;;; -5.3010317182522515 -6.30762195579141 … -2.54970357327828 -3.849582179390225; -6.30762195579141 -6.903159495211437 … -3.3290606985486426 -4.878419358633099; … ; -2.5497035732782796 -3.329060698548643 … -1.256798470904275 -1.8141947460431331; -3.8495821793902256 -4.878419358633101 … -1.8141947460431331 -2.714767335324907;;; -8.289845772415022 -9.130057795899091 … -4.149589921645708 -6.287956198201817; -9.130057795899093 -9.130057827300064 … -5.294353669216863 -7.547399206524179; … ; -4.149589921645708 -5.294353669216864 … -1.9094492399173986 -2.8946123678545757; -6.287956198201818 -7.547399206524179 … -2.894612367854575 -4.485542759374482;;; -11.100308396745277 -11.100308356762241 … -6.287956198201819 -9.11184822358007; -11.10030835676224 -10.053883826554854 … -7.547399206524181 -10.053883826554959; … ; -6.287956198201817 -7.547399206524181 … -2.894612367854575 -4.485542759374481; -9.111848223580072 -10.053883826554959 … -4.485542759374482 -6.871104500137809]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0413536718779442 + 0.010988197650744862im 0.029967613190441313 - 0.038519286058656774im … -0.009294877837778468 - 0.04469132757452379im -0.01388519694845781 - 0.0015331614892858765im; 0.031912029409402874 - 0.0203247338651776im -0.0020026219950332815 - 0.009745525072330619im … -0.049363981988235224 - 0.0207413290097661im 0.005068218917684273 + 0.010799345484894137im; … ; -0.010822389782865292 - 0.06769239941533922im -0.013685985435999831 + 0.007808847665188823im … 0.07320778666631847 - 0.0036543683050533496im 0.06826308037790801 - 0.05692454661384468im; -0.026373444212411515 + 0.005540131638853761im 0.03667941804857071 + 0.010851549779244594im … 0.03772380635366564 - 0.051427779860013546im -0.005779430876160593 - 0.056868328913317515im;;; -0.03187704024533086 - 0.0020822516095168053im -0.05754793048161941 + 0.07226423300106749im … 0.009787986838742265 - 0.015468986488450272im 0.019879210937593844 - 0.01118621123530529im; -0.0317963835253218 + 0.08024968033952556im 0.046950833089651756 + 0.10492806800600787im … -0.022228066302250743 - 0.019494653724280265im 0.004319734584450258 - 0.020705455184390112im; … ; 0.005804970658748548 + 0.04887052944057629im 0.03334059938764659 + 0.009782320339242104im … -0.01213449246655058 - 0.02085525260548257im -0.01979802775923973 + 0.01209224115722901im; 0.0408756414855312 + 0.015200061385541128im -0.02353735759024903 - 0.011498699538409277im … -0.00913625031732156 + 0.020463094660210006im 0.027546073804454882 + 0.04620019695881774im;;; 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… ; -0.0681179831823135 - 0.15972742569966913im -0.03321689109382736 - 0.02113081656476041im … 0.18995637335818416 - 0.09257508721764957im 0.09484162517806519 - 0.24560520877834247im; -0.08356433863324134 - 0.032086898712756516im 0.03853677298254 - 0.019573090698358095im … 0.06523264771403313 - 0.14470217250271195im -0.07979542053910832 - 0.19102875792126506im;;; 0.07778205156828576 - 0.15530035082090266im -0.05613820814711668 - 0.15501094374005486im … -0.05434689438251169 - 0.0025319932130828463im 0.045620481342833606 + 0.006183496632459453im; -0.05314160934002559 - 0.14345754098583754im -0.10532685207033188 - 0.04820454079889787im … -0.02893596939711728 + 0.011126715800182697im 0.03177004755757462 - 0.05846994075766529im; … ; 0.02313840969337795 - 0.0003529207653485368im 0.08692491542327131 - 0.05047728912292858im … 0.06478959115779387 - 0.19891681083404367im -0.057624314573814214 - 0.12768213826204697im; 0.13430375677951434 - 0.06236858507031153im 0.05851525589974005 - 0.15806360775716005im … -0.041947139531148855 - 0.08706176054782853im -0.0001649597327103361 - 0.00033721985148293596im;;; -0.059440303047430795 - 0.10384985353166101im 0.004955663577550371 - 0.009851097491792991im … 0.04661865369214087 - 0.042030673927710746im 0.03783412924797802 - 0.12486244801719736im; -0.0648952450402906 - 0.011933845208216408im 0.024967466887013647 - 0.0023018063426038723im … -0.01817017070748847 - 0.07650563287472739im -0.06845324759762278 - 0.08035165486571828im; … ; 0.11952028571773662 - 0.07815762434331715im 0.02360301785458766 - 0.10675911475459453im … -0.004419285206739224 - 0.02370093881088594im 0.06435060035879817 + 0.014139774416656313im; 0.03272710802919694 - 0.1583047222311179im -0.03914681577671713 - 0.07153634125332584im … 0.056024057710091515 + 0.0052667348388519275im 0.10574063791795289 - 0.06534674301353074im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488506), converged = true, ρ = [7.589784543053672e-5 0.0011262712728213903 … 0.006697037550001278 0.0011262712728214055; 0.001126271272821382 0.005274334457302358 … 0.005274334457302403 0.0011262712728214005; … ; 0.006697037550001275 0.005274334457302395 … 0.023244754190868668 0.012258986825123368; 0.0011262712728214107 0.0011262712728214005 … 0.012258986825123375 0.0037700086298521306;;; 0.0011262712728213943 0.0052743344573023794 … 0.00527433445730241 0.0011262712728213977; 0.005274334457302371 0.014620065304541262 … 0.005274334457302397 0.0025880808748179607; … ; 0.0052743344573024055 0.00527433445730239 … 0.018107686645972298 0.008922003044645938; 0.0011262712728214077 0.0025880808748179602 … 0.008922003044645946 0.002588080874817974;;; 0.006697037550001241 0.016412109101411696 … 0.006697037550001272 0.003770008629852112; 0.01641210910141169 0.031277839315583984 … 0.008922003044645922 0.008922003044645905; … ; 0.006697037550001269 0.008922003044645911 … 0.016476756359284594 0.00892200304464594; 0.0037700086298521206 0.008922003044645905 … 0.008922003044645946 0.0037700086298521254;;; … ;;; 0.01985383985320012 0.016412109101411707 … 0.03715667363542496 0.02719080068635623; 0.016412109101411696 0.01462006530454128 … 0.03230127212618874 0.022322100931497398; … ; 0.03715667363542496 0.03230127212618874 … 0.046296980701262105 0.04263658273121662; 0.027190800686356237 0.022322100931497398 … 0.042636582731216635 0.034772229141767586;;; 0.006697037550001249 0.005274334457302384 … 0.02324475419086864 0.012258986825123342; 0.005274334457302373 0.005274334457302365 … 0.018107686645972263 0.008922003044645911; … ; 0.023244754190868633 0.018107686645972253 … 0.04037111033536902 0.03149160381118563; 0.012258986825123351 0.008922003044645911 … 0.03149160381118564 0.020047163432579743;;; 0.0011262712728213969 0.0011262712728213964 … 0.012258986825123363 0.003770008629852118; 0.001126271272821388 0.002588080874817937 … 0.008922003044645924 0.0025880808748179615; … ; 0.01225898682512336 0.008922003044645917 … 0.03149160381118565 0.020047163432579753; 0.0037700086298521284 0.002588080874817962 … 0.02004716343257976 0.008952603496683594;;;;], eigenvalues = [[-0.17836835653763444, 0.2624919449940045, 0.2624919449940048, 0.26249194499400486, 0.35469214816913835, 0.3546921481691385, 0.3546921482323845], [-0.12755037617730794, 0.06475320594858368, 0.2254516651764465, 0.2254516651764468, 0.3219776496130062, 0.38922276908604697, 0.38922276908604725], [-0.10818729216318086, 0.07755003473685493, 0.17278328011654537, 0.17278328011654565, 0.28435185362028575, 0.3305476484332548, 0.5267232426413572], [-0.05777325374213016, 0.012724782207710866, 0.0976607375022411, 0.18417825333167281, 0.3152284179603657, 0.47203121872412634, 0.4979135176269143]], occupation = [[2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0], [2.0, 2.0, 2.0, 2.0, 0.0, 0.0, 0.0]], εF = 0.27342189930714533, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.540191513079903 - 0.7809589082823211im -2.0710823652376255e-13 - 1.0928347875713529e-13im … -5.1890528773254854e-12 - 1.5136341757769902e-12im -2.9334266830999644e-6 - 8.628986226932908e-7im; 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