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)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)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 … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835])], 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835]), 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 … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 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 = [-0.020885858751160634 - 0.01900859368435564im -0.05961468884274761 + 0.020415064551404252im … -0.0077573518803083705 + 0.04983630209298588im 0.01969552767580996 + 0.014221091479807095im; -0.06383170405250468 + 0.04921465333084708im 0.0026178805225722515 + 0.05806818396355601im … 0.029389484530812193 + 0.025238072067840955im -0.02452206943655372 - 0.018722649307774633im; … ; -0.017794858508317118 + 0.025408800352193877im 0.034667495125887404 + 0.004852933418569606im … 0.008156548255590179 - 0.004445487004876061im -0.01885423478674738 - 0.02221819964941616im; 0.026186932430269434 + 0.012259639759191851im 0.003066297818462832 - 0.04226309106796147im … -0.012265862646631716 + 0.011170755622579515im -0.011883578168319062 + 0.03515256314312402im;;; -0.02060208597564954 + 0.041277085148894124im 0.06053793070639811 + 0.06264117481894912im … -0.047851203512658064 - 0.03532222019079019im -0.04049571486097435 - 0.03408501358303511im; -0.02312665572197127 + 0.09319666675171745im 0.09562935421195405 + 0.04330759617005215im … -0.07160463155068728 - 0.042315759705984314im -0.10934616741531879 + 0.008681265583269426im; … ; 0.022026134740264165 - 0.013222785074011333im 0.0046121135151322365 - 0.0005359866965928698im … 0.002214019264352203 + 0.008630672212807267im 0.024443845261153993 - 0.00501967226058235im; -0.01007702683569716 - 0.008088681164982143im 0.005069839400317924 + 0.05166060018647769im … -0.0056914743600859725 - 0.024178074704730605im -0.00020178206030183748 - 0.03155507139838626im;;; 0.034019122711623245 + 0.03703256296442227im 0.0639225899750337 + 0.016218516511443577im … -0.09076564095008503 - 0.012525764058058896im -0.0479728752844559 + 0.01814930808669514im; 0.0026602532536456093 + 0.029731705624643417im 0.022324669599785768 + 0.04433687975656128im … -0.08412013691416231 + 0.008567894243247963im -0.07035435127376848 + 0.02050765102548451im; … ; -0.021159924182051572 + 0.02715291639185835im 0.02974447100627685 + 0.05025293107177235im … 0.03956471891902763 - 0.024058090390380364im -0.0068227280317726645 - 0.04043528790343114im; 0.01918696277985779 + 0.06410651347702001im 0.07591639537819153 + 0.037831137941062826im … -0.03280642133889779 - 0.06256851771477934im -0.053351679149508585 + 0.009493924874698634im;;; … ;;; -0.11889412326275665 - 0.033931033248017516im -0.09693456873355964 - 0.02553803865670006im … 0.004232763386043713 - 0.0540196028707134im -0.10148388102966055 - 0.05391824948770079im; -0.05170554835846884 - 0.03114549124524866im -0.0693157370334255 - 0.04211220297623541im … -0.04993762607568153 - 0.04629544495554334im -0.06361287878687352 + 0.005071458767630543im; … ; -0.05077610553794075 - 0.003340841681890909im -0.03002485008864411 - 0.07075586493103828im … -0.08995515874848227 - 0.04841363600649206im -0.14010909702907404 + 0.004741267494103093im; -0.10134496828345699 - 0.060124302205037776im -0.10949080136530237 - 0.05672145305007597im … -0.041934332640557216 + 0.00010385738168717205im -0.07958775611280244 - 0.029337082897209883im;;; -0.09525434810588707 + 0.004585954104737177im -0.1137065249551511 - 0.03296519273892813im … -0.03925887943318877 - 0.017875869745063683im -0.10546663709570911 + 0.01351964865086009im; -0.06394219691391338 - 0.09943850568702198im -0.13448652957707577 - 0.03001468901957295im … -0.03139278167714865 + 0.055955873418139575im 0.037514195391283145 - 0.0002552679727182601im; … ; -0.03246753707786938 - 0.08710634293315im -0.10666252272551148 - 0.0779549546095153im … -0.06643224189738905 + 0.037181963753851445im -0.02740147998240477 + 0.03253568449218342im; -0.16444633443958687 - 0.04640450892716887im -0.1268947263119793 + 0.002649996925882761im … 0.011940855532303642 + 0.01608909970223288im -0.07059780580419615 - 0.044997279591950386im;;; -0.05934635939167571 - 0.03075490644687486im -0.10129202338033723 - 0.032864967631649616im … 0.004294413508725434 + 0.0810701501058799im 0.024642219386726023 + 0.04686482471066145im; -0.1176343436827894 - 0.06491080245078851im -0.12164900791264034 + 0.0483346722264285im … 0.0754705400204366 + 0.07967784316294316im 0.04281324413760347 - 0.06718534678395613im; … ; -0.09065006449461976 - 0.0834267425248576im -0.07514726092861337 + 0.016147813166466435im … 0.009759336633897272 + 0.06042248629648893im 0.021116915099224656 - 0.03930761185087146im; -0.09592103647703232 + 0.04030978291407783im -0.049426407383585905 + 0.00621039859921739im … 0.013867939232667263 + 0.04561295012768535im -0.05982851673593289 - 0.0053796728299195275im],)]), 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 0.0074562462324655335 + 0.01291459730837434im; 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835])], 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835]), 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 0.0074562462324655335 + 0.01291459730837434im; 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 = [-0.020885858751160634 - 0.01900859368435564im -0.05961468884274761 + 0.020415064551404252im … -0.0077573518803083705 + 0.04983630209298588im 0.01969552767580996 + 0.014221091479807095im; -0.06383170405250468 + 0.04921465333084708im 0.0026178805225722515 + 0.05806818396355601im … 0.029389484530812193 + 0.025238072067840955im -0.02452206943655372 - 0.018722649307774633im; … ; -0.017794858508317118 + 0.025408800352193877im 0.034667495125887404 + 0.004852933418569606im … 0.008156548255590179 - 0.004445487004876061im -0.01885423478674738 - 0.02221819964941616im; 0.026186932430269434 + 0.012259639759191851im 0.003066297818462832 - 0.04226309106796147im … -0.012265862646631716 + 0.011170755622579515im -0.011883578168319062 + 0.03515256314312402im;;; -0.02060208597564954 + 0.041277085148894124im 0.06053793070639811 + 0.06264117481894912im … -0.047851203512658064 - 0.03532222019079019im -0.04049571486097435 - 0.03408501358303511im; -0.02312665572197127 + 0.09319666675171745im 0.09562935421195405 + 0.04330759617005215im … -0.07160463155068728 - 0.042315759705984314im -0.10934616741531879 + 0.008681265583269426im; … ; 0.022026134740264165 - 0.013222785074011333im 0.0046121135151322365 - 0.0005359866965928698im … 0.002214019264352203 + 0.008630672212807267im 0.024443845261153993 - 0.00501967226058235im; -0.01007702683569716 - 0.008088681164982143im 0.005069839400317924 + 0.05166060018647769im … -0.0056914743600859725 - 0.024178074704730605im -0.00020178206030183748 - 0.03155507139838626im;;; 0.034019122711623245 + 0.03703256296442227im 0.0639225899750337 + 0.016218516511443577im … -0.09076564095008503 - 0.012525764058058896im -0.0479728752844559 + 0.01814930808669514im; 0.0026602532536456093 + 0.029731705624643417im 0.022324669599785768 + 0.04433687975656128im … -0.08412013691416231 + 0.008567894243247963im -0.07035435127376848 + 0.02050765102548451im; … ; -0.021159924182051572 + 0.02715291639185835im 0.02974447100627685 + 0.05025293107177235im … 0.03956471891902763 - 0.024058090390380364im -0.0068227280317726645 - 0.04043528790343114im; 0.01918696277985779 + 0.06410651347702001im 0.07591639537819153 + 0.037831137941062826im … -0.03280642133889779 - 0.06256851771477934im -0.053351679149508585 + 0.009493924874698634im;;; … ;;; -0.11889412326275665 - 0.033931033248017516im -0.09693456873355964 - 0.02553803865670006im … 0.004232763386043713 - 0.0540196028707134im -0.10148388102966055 - 0.05391824948770079im; -0.05170554835846884 - 0.03114549124524866im -0.0693157370334255 - 0.04211220297623541im … -0.04993762607568153 - 0.04629544495554334im -0.06361287878687352 + 0.005071458767630543im; … ; -0.05077610553794075 - 0.003340841681890909im -0.03002485008864411 - 0.07075586493103828im … -0.08995515874848227 - 0.04841363600649206im -0.14010909702907404 + 0.004741267494103093im; -0.10134496828345699 - 0.060124302205037776im -0.10949080136530237 - 0.05672145305007597im … -0.041934332640557216 + 0.00010385738168717205im -0.07958775611280244 - 0.029337082897209883im;;; -0.09525434810588707 + 0.004585954104737177im -0.1137065249551511 - 0.03296519273892813im … -0.03925887943318877 - 0.017875869745063683im -0.10546663709570911 + 0.01351964865086009im; -0.06394219691391338 - 0.09943850568702198im -0.13448652957707577 - 0.03001468901957295im … -0.03139278167714865 + 0.055955873418139575im 0.037514195391283145 - 0.0002552679727182601im; … ; -0.03246753707786938 - 0.08710634293315im -0.10666252272551148 - 0.0779549546095153im … -0.06643224189738905 + 0.037181963753851445im -0.02740147998240477 + 0.03253568449218342im; -0.16444633443958687 - 0.04640450892716887im -0.1268947263119793 + 0.002649996925882761im … 0.011940855532303642 + 0.01608909970223288im -0.07059780580419615 - 0.044997279591950386im;;; -0.05934635939167571 - 0.03075490644687486im -0.10129202338033723 - 0.032864967631649616im … 0.004294413508725434 + 0.0810701501058799im 0.024642219386726023 + 0.04686482471066145im; -0.1176343436827894 - 0.06491080245078851im -0.12164900791264034 + 0.0483346722264285im … 0.0754705400204366 + 0.07967784316294316im 0.04281324413760347 - 0.06718534678395613im; … ; -0.09065006449461976 - 0.0834267425248576im -0.07514726092861337 + 0.016147813166466435im … 0.009759336633897272 + 0.06042248629648893im 0.021116915099224656 - 0.03930761185087146im; -0.09592103647703232 + 0.04030978291407783im -0.049426407383585905 + 0.00621039859921739im … 0.013867939232667263 + 0.04561295012768535im -0.05982851673593289 - 0.0053796728299195275im],)]), 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 … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835])], 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835]), 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 … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-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 = [-0.020885858751160634 - 0.01900859368435564im -0.05961468884274761 + 0.020415064551404252im … -0.0077573518803083705 + 0.04983630209298588im 0.01969552767580996 + 0.014221091479807095im; -0.06383170405250468 + 0.04921465333084708im 0.0026178805225722515 + 0.05806818396355601im … 0.029389484530812193 + 0.025238072067840955im -0.02452206943655372 - 0.018722649307774633im; … ; -0.017794858508317118 + 0.025408800352193877im 0.034667495125887404 + 0.004852933418569606im … 0.008156548255590179 - 0.004445487004876061im -0.01885423478674738 - 0.02221819964941616im; 0.026186932430269434 + 0.012259639759191851im 0.003066297818462832 - 0.04226309106796147im … -0.012265862646631716 + 0.011170755622579515im -0.011883578168319062 + 0.03515256314312402im;;; -0.02060208597564954 + 0.041277085148894124im 0.06053793070639811 + 0.06264117481894912im … -0.047851203512658064 - 0.03532222019079019im -0.04049571486097435 - 0.03408501358303511im; -0.02312665572197127 + 0.09319666675171745im 0.09562935421195405 + 0.04330759617005215im … -0.07160463155068728 - 0.042315759705984314im -0.10934616741531879 + 0.008681265583269426im; … ; 0.022026134740264165 - 0.013222785074011333im 0.0046121135151322365 - 0.0005359866965928698im … 0.002214019264352203 + 0.008630672212807267im 0.024443845261153993 - 0.00501967226058235im; -0.01007702683569716 - 0.008088681164982143im 0.005069839400317924 + 0.05166060018647769im … -0.0056914743600859725 - 0.024178074704730605im -0.00020178206030183748 - 0.03155507139838626im;;; 0.034019122711623245 + 0.03703256296442227im 0.0639225899750337 + 0.016218516511443577im … -0.09076564095008503 - 0.012525764058058896im -0.0479728752844559 + 0.01814930808669514im; 0.0026602532536456093 + 0.029731705624643417im 0.022324669599785768 + 0.04433687975656128im … -0.08412013691416231 + 0.008567894243247963im -0.07035435127376848 + 0.02050765102548451im; … ; -0.021159924182051572 + 0.02715291639185835im 0.02974447100627685 + 0.05025293107177235im … 0.03956471891902763 - 0.024058090390380364im -0.0068227280317726645 - 0.04043528790343114im; 0.01918696277985779 + 0.06410651347702001im 0.07591639537819153 + 0.037831137941062826im … -0.03280642133889779 - 0.06256851771477934im -0.053351679149508585 + 0.009493924874698634im;;; … ;;; -0.11889412326275665 - 0.033931033248017516im -0.09693456873355964 - 0.02553803865670006im … 0.004232763386043713 - 0.0540196028707134im -0.10148388102966055 - 0.05391824948770079im; -0.05170554835846884 - 0.03114549124524866im -0.0693157370334255 - 0.04211220297623541im … -0.04993762607568153 - 0.04629544495554334im -0.06361287878687352 + 0.005071458767630543im; … ; -0.05077610553794075 - 0.003340841681890909im -0.03002485008864411 - 0.07075586493103828im … -0.08995515874848227 - 0.04841363600649206im -0.14010909702907404 + 0.004741267494103093im; -0.10134496828345699 - 0.060124302205037776im -0.10949080136530237 - 0.05672145305007597im … -0.041934332640557216 + 0.00010385738168717205im -0.07958775611280244 - 0.029337082897209883im;;; -0.09525434810588707 + 0.004585954104737177im -0.1137065249551511 - 0.03296519273892813im … -0.03925887943318877 - 0.017875869745063683im -0.10546663709570911 + 0.01351964865086009im; -0.06394219691391338 - 0.09943850568702198im -0.13448652957707577 - 0.03001468901957295im … -0.03139278167714865 + 0.055955873418139575im 0.037514195391283145 - 0.0002552679727182601im; … ; -0.03246753707786938 - 0.08710634293315im -0.10666252272551148 - 0.0779549546095153im … -0.06643224189738905 + 0.037181963753851445im -0.02740147998240477 + 0.03253568449218342im; -0.16444633443958687 - 0.04640450892716887im -0.1268947263119793 + 0.002649996925882761im … 0.011940855532303642 + 0.01608909970223288im -0.07059780580419615 - 0.044997279591950386im;;; -0.05934635939167571 - 0.03075490644687486im -0.10129202338033723 - 0.032864967631649616im … 0.004294413508725434 + 0.0810701501058799im 0.024642219386726023 + 0.04686482471066145im; -0.1176343436827894 - 0.06491080245078851im -0.12164900791264034 + 0.0483346722264285im … 0.0754705400204366 + 0.07967784316294316im 0.04281324413760347 - 0.06718534678395613im; … ; -0.09065006449461976 - 0.0834267425248576im -0.07514726092861337 + 0.016147813166466435im … 0.009759336633897272 + 0.06042248629648893im 0.021116915099224656 - 0.03930761185087146im; -0.09592103647703232 + 0.04030978291407783im -0.049426407383585905 + 0.00621039859921739im … 0.013867939232667263 + 0.04561295012768535im -0.05982851673593289 - 0.0053796728299195275im],)]), 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 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835])], 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), [-12.247569668722551 -11.100308396742621 … -8.289845772412784 -11.100308396742681; -11.100308396742621 -9.130057825948107 … -9.130057795896816 -11.100308356759644; … ; -8.289845772412784 -9.130057795896816 … -4.149589921643504 -6.287956198199597; -11.10030839674268 -11.100308356759646 … -6.287956198199598 -9.111848223577821;;; -11.100308396742623 -9.130057825948107 … -9.130057795896818 -11.100308356759646; -9.130057825948109 -6.9031594819823905 … -9.13005782729779 -10.053883826552509; … ; -9.130057795896816 -9.13005782729779 … -5.294353669214652 -7.547399206521958; -11.100308356759644 -10.053883826552509 … -7.547399206521959 -10.053883826552614;;; -8.289845772413083 -6.307621931516986 … -8.289845781012037 -9.111848193526491; -6.307621931516988 -4.516655665815937 … -7.54739923761179 -7.547399206522191; … ; -8.289845781012035 -7.547399237611789 … -5.768969083581498 -7.547399237611861; -9.111848193526491 -7.547399206522191 … -7.547399237611862 -9.111848224927728;;; … ;;; -5.301031718250038 -6.307621955789195 … -2.549703573276177 -3.8495821793880314; -6.307621955789195 -6.903159495209219 … -3.3290606985464706 -4.87841935863089; … ; -2.5497035732761764 -3.329060698546471 … -1.2567984709025677 -1.814194746041181; -3.849582179388032 -4.878419358630892 … -1.814194746041181 -2.7147673353227866;;; -8.289845772412786 -9.130057795896816 … -4.149589921643506 -6.287956198199597; -9.130057795896818 -9.130057827297787 … -5.294353669214652 -7.547399206521957; … ; -4.149589921643506 -5.294353669214653 … -1.9094492399154313 -2.894612367852443; -6.2879561981995975 -7.547399206521957 … -2.8946123678524427 -4.485542759372269;;; -11.100308396742681 -11.100308356759646 … -6.287956198199598 -9.11184822357782; -11.100308356759644 -10.053883826552509 … -7.54739920652196 -10.053883826552614; … ; -6.287956198199596 -7.54739920652196 … -2.8946123678524427 -4.485542759372268; -9.111848223577821 -10.053883826552614 … -4.485542759372269 -6.8711045001355835]), 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 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 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 = [-0.020885858751160634 - 0.01900859368435564im -0.05961468884274761 + 0.020415064551404252im … -0.0077573518803083705 + 0.04983630209298588im 0.01969552767580996 + 0.014221091479807095im; -0.06383170405250468 + 0.04921465333084708im 0.0026178805225722515 + 0.05806818396355601im … 0.029389484530812193 + 0.025238072067840955im -0.02452206943655372 - 0.018722649307774633im; … ; -0.017794858508317118 + 0.025408800352193877im 0.034667495125887404 + 0.004852933418569606im … 0.008156548255590179 - 0.004445487004876061im -0.01885423478674738 - 0.02221819964941616im; 0.026186932430269434 + 0.012259639759191851im 0.003066297818462832 - 0.04226309106796147im … -0.012265862646631716 + 0.011170755622579515im -0.011883578168319062 + 0.03515256314312402im;;; -0.02060208597564954 + 0.041277085148894124im 0.06053793070639811 + 0.06264117481894912im … -0.047851203512658064 - 0.03532222019079019im -0.04049571486097435 - 0.03408501358303511im; -0.02312665572197127 + 0.09319666675171745im 0.09562935421195405 + 0.04330759617005215im … -0.07160463155068728 - 0.042315759705984314im -0.10934616741531879 + 0.008681265583269426im; … ; 0.022026134740264165 - 0.013222785074011333im 0.0046121135151322365 - 0.0005359866965928698im … 0.002214019264352203 + 0.008630672212807267im 0.024443845261153993 - 0.00501967226058235im; -0.01007702683569716 - 0.008088681164982143im 0.005069839400317924 + 0.05166060018647769im … -0.0056914743600859725 - 0.024178074704730605im -0.00020178206030183748 - 0.03155507139838626im;;; 0.034019122711623245 + 0.03703256296442227im 0.0639225899750337 + 0.016218516511443577im … -0.09076564095008503 - 0.012525764058058896im -0.0479728752844559 + 0.01814930808669514im; 0.0026602532536456093 + 0.029731705624643417im 0.022324669599785768 + 0.04433687975656128im … -0.08412013691416231 + 0.008567894243247963im -0.07035435127376848 + 0.02050765102548451im; … ; -0.021159924182051572 + 0.02715291639185835im 0.02974447100627685 + 0.05025293107177235im … 0.03956471891902763 - 0.024058090390380364im -0.0068227280317726645 - 0.04043528790343114im; 0.01918696277985779 + 0.06410651347702001im 0.07591639537819153 + 0.037831137941062826im … -0.03280642133889779 - 0.06256851771477934im -0.053351679149508585 + 0.009493924874698634im;;; … ;;; -0.11889412326275665 - 0.033931033248017516im -0.09693456873355964 - 0.02553803865670006im … 0.004232763386043713 - 0.0540196028707134im -0.10148388102966055 - 0.05391824948770079im; -0.05170554835846884 - 0.03114549124524866im -0.0693157370334255 - 0.04211220297623541im … -0.04993762607568153 - 0.04629544495554334im -0.06361287878687352 + 0.005071458767630543im; … ; -0.05077610553794075 - 0.003340841681890909im -0.03002485008864411 - 0.07075586493103828im … -0.08995515874848227 - 0.04841363600649206im -0.14010909702907404 + 0.004741267494103093im; -0.10134496828345699 - 0.060124302205037776im -0.10949080136530237 - 0.05672145305007597im … -0.041934332640557216 + 0.00010385738168717205im -0.07958775611280244 - 0.029337082897209883im;;; -0.09525434810588707 + 0.004585954104737177im -0.1137065249551511 - 0.03296519273892813im … -0.03925887943318877 - 0.017875869745063683im -0.10546663709570911 + 0.01351964865086009im; -0.06394219691391338 - 0.09943850568702198im -0.13448652957707577 - 0.03001468901957295im … -0.03139278167714865 + 0.055955873418139575im 0.037514195391283145 - 0.0002552679727182601im; … ; -0.03246753707786938 - 0.08710634293315im -0.10666252272551148 - 0.0779549546095153im … -0.06643224189738905 + 0.037181963753851445im -0.02740147998240477 + 0.03253568449218342im; -0.16444633443958687 - 0.04640450892716887im -0.1268947263119793 + 0.002649996925882761im … 0.011940855532303642 + 0.01608909970223288im -0.07059780580419615 - 0.044997279591950386im;;; -0.05934635939167571 - 0.03075490644687486im -0.10129202338033723 - 0.032864967631649616im … 0.004294413508725434 + 0.0810701501058799im 0.024642219386726023 + 0.04686482471066145im; -0.1176343436827894 - 0.06491080245078851im -0.12164900791264034 + 0.0483346722264285im … 0.0754705400204366 + 0.07967784316294316im 0.04281324413760347 - 0.06718534678395613im; … ; -0.09065006449461976 - 0.0834267425248576im -0.07514726092861337 + 0.016147813166466435im … 0.009759336633897272 + 0.06042248629648893im 0.021116915099224656 - 0.03930761185087146im; -0.09592103647703232 + 0.04030978291407783im -0.049426407383585905 + 0.00621039859921739im … 0.013867939232667263 + 0.04561295012768535im -0.05982851673593289 - 0.0053796728299195275im],)])]), 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 = [7.589784542224126e-5 0.0011262712728482662 … 0.006697037550127962 0.0011262712728482831; 0.0011262712728482697 0.005274334457408757 … 0.005274334457408796 0.0011262712728482898; … ; 0.006697037550127951 0.005274334457408794 … 0.02324475419111375 0.012258986825304208; 0.0011262712728482933 0.0011262712728483 … 0.012258986825304217 0.003770008629935226;;; 0.0011262712728482682 0.005274334457408759 … 0.005274334457408801 0.0011262712728482831; 0.00527433445740876 0.01462006530477235 … 0.00527433445740879 0.0025880808748785446; … ; 0.005274334457408794 0.005274334457408786 … 0.01810768664620646 0.008922003044800498; 0.0011262712728482946 0.002588080874878551 … 0.008922003044800507 0.0025880808748785637;;; 0.006697037550127911 0.016412109101655758 … 0.006697037550127953 0.0037700086299351948; 0.016412109101655758 0.03127783931597155 … 0.008922003044800474 0.008922003044800453; … ; 0.006697037550127949 0.008922003044800472 … 0.016476756359513414 0.008922003044800493; 0.003770008629935206 0.008922003044800461 … 0.0089220030448005 0.003770008629935222;;; … ;;; 0.019853839853459686 0.016412109101655775 … 0.037156673635707606 0.02719080068663521; 0.016412109101655775 0.014620065304772353 … 0.03230127212649536 0.022322100931773586; … ; 0.0371566736357076 0.03230127212649536 … 0.04629698070144858 0.04263658273145862; 0.02719080068663521 0.022322100931773597 … 0.042636582731458636 0.034772229142038764;;; 0.006697037550127921 0.005274334457408764 … 0.02324475419111372 0.012258986825304186; 0.005274334457408764 0.0052743344574087605 … 0.018107686646206423 0.008922003044800463; … ; 0.02324475419111371 0.01810768664620642 … 0.04037111033559955 0.03149160381143414; 0.012258986825304193 0.008922003044800472 … 0.03149160381143415 0.020047163432800077;;; 0.0011262712728482712 0.001126271272848271 … 0.012258986825304205 0.0037700086299352017; 0.0011262712728482705 0.0025880808748785255 … 0.008922003044800475 0.002588080874878547; … ; 0.012258986825304194 0.008922003044800474 … 0.03149160381143416 0.020047163432800084; 0.0037700086299352104 0.0025880808748785537 … 0.02004716343280009 0.008952603496827952;;;;], eigenvalues = [[-0.17836835653919997, 0.26249194499158207, 0.26249194499158224, 0.26249194499158235, 0.35469214816780265, 0.35469214816780287, 0.3546921481679855], [-0.12755037617906492, 0.06475320594696479, 0.2254516651742543, 0.22545166517425444, 0.32197764961156033, 0.3892227690849889, 0.3892227690849893], [-0.10818729216495755, 0.07755003473447984, 0.1727832801148087, 0.17278328011480887, 0.284351853620092, 0.33054764843337753, 0.5267232426389941], [-0.05777325374424429, 0.012724782205632992, 0.09766073750145597, 0.18417825332982082, 0.3152284179601752, 0.4720312182675379, 0.49791351758289504]], 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 = 0.27342189930583716, n_iter = 10, ψ = Matrix{ComplexF64}[[0.48758134376617085 + 0.8148423899369764im -9.964286047617838e-15 + 6.5112925988303225e-15im … -1.8649304210942002e-12 + 3.2144555360078965e-12im -1.2569123027955819e-8 + 1.5260593215037624e-8im; 0.09635953474931258 + 0.024212336841422766im 0.1568670000988626 + 0.06783543831869238im … -0.03467121309909534 - 0.09384344621706421im -0.5499699066239708 - 0.13237226011193312im; … ; -0.006037417361598544 - 0.0100896879153353im -0.015116652839476085 + 0.021232448162813722im … -0.031095185366370917 - 0.020411844925074023im 0.058269372700089604 + 0.08787687304961042im; 0.09635953474927253 + 0.024212336841390153im -0.11745046111199724 + 0.16643593294747397im … -0.34019563391599517 - 0.03047304057056921im 0.3169263424305906 + 0.043250897501719746im], [0.6605394613424225 - 0.6421574702133624im -0.0018548155979250097 + 0.20302239121779522im … 3.493415131818724e-11 + 2.0049257199294624e-11im 4.490095076427376e-11 - 3.157884814188874e-11im; 0.0008825553859983119 - 0.06254503036135192im -0.006312100994682903 - 0.0064284993093157725im … -1.2789926234367327e-10 + 5.992827567382214e-12im 1.4374243092678306e-10 - 2.5580666183925354e-11im; … ; -0.0035436740531913868 + 0.0034450580146086433im 0.0007723140970340467 - 0.08453511762986884im … -0.07379458155414169 + 0.017640442840096724im -0.07065218347118611 + 0.018981500541680987im; 0.0016495572494873803 - 0.11690100121612075im 0.0701458592517141 + 0.07143938414973329im … -0.17557916679248542 + 0.2858931852794679im -0.16156058552194846 + 0.2802608666294833im], [-0.9254134035245408 - 0.014889423927483091im -6.3769516687358016e-15 + 1.413756840088878e-14im … 5.618852866875849e-12 + 4.926072781035382e-12im -7.739520190019776e-9 + 1.3442843202796472e-8im; -0.049233990581130524 + 0.04767477851452685im -0.013161081240489612 - 0.05051011563536512im … -0.0038913576893953488 - 0.025667470348394974im -0.0014800046168451156 - 0.0016068108550107091im; … ; 0.010593506477560695 + 0.0001704440504337075im 7.818438248593083e-15 - 2.545666562734214e-14im … 2.483833620212436e-11 - 2.2887495679429424e-11im -0.023313215488386028 + 0.04898985710068726im; -0.11511577561613157 + 0.11147012544078189im 0.07393917406986349 + 0.28376667266295735im … -0.055774662639588427 - 0.367890758530601im 0.051821977389382726 + 0.1467886313749731im], [-0.02494487735346306 + 0.798934992303572im -1.2666502315012506e-15 + 9.329247099006833e-16im … 0.006386235864122049 - 0.1815258770744919im 4.423312949477515e-7 - 1.406528033241411e-6im; 0.26830310115163625 + 0.28559734773826906im 0.6090561676187426 - 0.12003250124910184im … 0.1240846559677296 + 0.1331338697003933im 6.913041065239384e-7 - 1.0870141953142074e-7im; … ; 0.00041353518009085795 - 0.013244712380861636im -0.00021084289968920753 - 0.0001414192432696757im … -0.0004584255201949765 + 0.013041625056554295im 0.0008466575189169349 - 0.04609095562106112im; 0.04593719302576287 + 0.048898206671433894im -0.005213045729678148 + 0.0010273845850988018im … 0.0977594117463796 + 0.10488673975895065im -0.3270327837544415 - 0.3392715906855988im]], n_bands_converge = 4, diagonalization = @NamedTuple{λ::Vector{Vector{Float64}}, X::Vector{Matrix{ComplexF64}}, residual_norms::Vector{Vector{Float64}}, n_iter::Vector{Int64}, converged::Bool, n_matvec::Int64}[(λ = [[-0.17836835653919997, 0.26249194499158207, 0.26249194499158224, 0.26249194499158235, 0.35469214816780265, 0.35469214816780287, 0.3546921481679855], [-0.12755037617906492, 0.06475320594696479, 0.2254516651742543, 0.22545166517425444, 0.32197764961156033, 0.3892227690849889, 0.3892227690849893], [-0.10818729216495755, 0.07755003473447984, 0.1727832801148087, 0.17278328011480887, 0.284351853620092, 0.33054764843337753, 0.5267232426389941], [-0.05777325374424429, 0.012724782205632992, 0.09766073750145597, 0.18417825332982082, 0.3152284179601752, 0.4720312182675379, 0.49791351758289504]], X = [[0.48758134376617085 + 0.8148423899369764im -9.964286047617838e-15 + 6.5112925988303225e-15im … -1.8649304210942002e-12 + 3.2144555360078965e-12im -1.2569123027955819e-8 + 1.5260593215037624e-8im; 0.09635953474931258 + 0.024212336841422766im 0.1568670000988626 + 0.06783543831869238im … -0.03467121309909534 - 0.09384344621706421im -0.5499699066239708 - 0.13237226011193312im; … ; -0.006037417361598544 - 0.0100896879153353im -0.015116652839476085 + 0.021232448162813722im … -0.031095185366370917 - 0.020411844925074023im 0.058269372700089604 + 0.08787687304961042im; 0.09635953474927253 + 0.024212336841390153im -0.11745046111199724 + 0.16643593294747397im … -0.34019563391599517 - 0.03047304057056921im 0.3169263424305906 + 0.043250897501719746im], [0.6605394613424225 - 0.6421574702133624im -0.0018548155979250097 + 0.20302239121779522im … 3.493415131818724e-11 + 2.0049257199294624e-11im 4.490095076427376e-11 - 3.157884814188874e-11im; 0.0008825553859983119 - 0.06254503036135192im -0.006312100994682903 - 0.0064284993093157725im … -1.2789926234367327e-10 + 5.992827567382214e-12im 1.4374243092678306e-10 - 2.5580666183925354e-11im; … ; -0.0035436740531913868 + 0.0034450580146086433im 0.0007723140970340467 - 0.08453511762986884im … -0.07379458155414169 + 0.017640442840096724im -0.07065218347118611 + 0.018981500541680987im; 0.0016495572494873803 - 0.11690100121612075im 0.0701458592517141 + 0.07143938414973329im … -0.17557916679248542 + 0.2858931852794679im -0.16156058552194846 + 0.2802608666294833im], [-0.9254134035245408 - 0.014889423927483091im -6.3769516687358016e-15 + 1.413756840088878e-14im … 5.618852866875849e-12 + 4.926072781035382e-12im -7.739520190019776e-9 + 1.3442843202796472e-8im; -0.049233990581130524 + 0.04767477851452685im -0.013161081240489612 - 0.05051011563536512im … -0.0038913576893953488 - 0.025667470348394974im -0.0014800046168451156 - 0.0016068108550107091im; … ; 0.010593506477560695 + 0.0001704440504337075im 7.818438248593083e-15 - 2.545666562734214e-14im … 2.483833620212436e-11 - 2.2887495679429424e-11im -0.023313215488386028 + 0.04898985710068726im; -0.11511577561613157 + 0.11147012544078189im 0.07393917406986349 + 0.28376667266295735im … -0.055774662639588427 - 0.367890758530601im 0.051821977389382726 + 0.1467886313749731im], [-0.02494487735346306 + 0.798934992303572im -1.2666502315012506e-15 + 9.329247099006833e-16im … 0.006386235864122049 - 0.1815258770744919im 4.423312949477515e-7 - 1.406528033241411e-6im; 0.26830310115163625 + 0.28559734773826906im 0.6090561676187426 - 0.12003250124910184im … 0.1240846559677296 + 0.1331338697003933im 6.913041065239384e-7 - 1.0870141953142074e-7im; … ; 0.00041353518009085795 - 0.013244712380861636im -0.00021084289968920753 - 0.0001414192432696757im … -0.0004584255201949765 + 0.013041625056554295im 0.0008466575189169349 - 0.04609095562106112im; 0.04593719302576287 + 0.048898206671433894im -0.005213045729678148 + 0.0010273845850988018im … 0.0977594117463796 + 0.10488673975895065im -0.3270327837544415 - 0.3392715906855988im]], residual_norms = [[2.9621357799752346e-12, 1.4688687148033117e-12, 3.123503119283854e-12, 1.6718241793817648e-12, 8.516639557105124e-11, 7.35609155799711e-11, 3.9020404590617326e-7], [0.0, 0.0, 4.177014926094554e-12, 4.404250439358703e-12, 6.532711380724118e-10, 1.2214406874004597e-8, 1.2053053446130805e-8], [1.170059246925849e-12, 1.9774746514860755e-12, 1.8362382422444023e-12, 1.5511768637686092e-12, 3.337709587330059e-11, 7.813971822369507e-10, 3.1238128742556053e-7], [8.437816096448956e-13, 1.077608060675481e-12, 9.126092963055806e-13, 2.452971861306341e-12, 2.0370563782075747e-10, 1.6681238222093837e-5, 5.0353519446984975e-6]], n_iter = [3, 3, 3, 3], converged = 1, n_matvec = 110)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21070189696244007, 0.027621219515596797, 0.002307070451022112, 0.0002562386628537828, 9.240151530446819e-6, 8.476661766659904e-7, 3.803338068480527e-8, 2.7601694552977488e-9, 2.0597232422361348e-10, 3.937046639164246e-11], history_Etot = [-7.905266236225583, -7.910544416957558, -7.910593457580377, -7.910594393307436, -7.910594396448357, -7.9105943964884275, -7.910594396488503, -7.910594396488511, -7.910594396488506, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x8f0c9ddccf02804f, runtime_ns = 0x000000006e2fff04)