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#978"{DFTK.var"#anderson#977#979"{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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622])], 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622]), 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 = [0.0008824069180434014 - 0.055200404882222276im -0.006635163491717628 + 0.018515826796763224im … 0.011712575526712145 + 0.03211829891114239im 0.05299559822166203 - 0.009158172846268383im; -0.04400082117945381 - 0.011483879809438189im -0.0006727155250464689 + 0.054660970442240255im … 0.04505871396588981 + 0.04281519518885249im 0.027518456641299077 - 0.046030753756367324im; … ; 0.032728278478933934 + 0.0059858371755259565im 0.032260629067533964 - 0.024736124952669917im … 0.04723173862018057 - 0.07409313127347518im -0.033994784929746676 - 0.044573422369744334im; 0.053074137746810315 - 0.04189162710366561im -0.0033906163211841903 - 0.02289748808321039im … 0.011145189695805153 - 0.027321142740646738im 0.017967960368386254 + 0.016167200366294415im;;; -0.16657490134781788 + 0.08275652282805813im -0.0009515254809530811 + 0.12388114977204487im … -0.0024633703759365244 - 0.0038366584640398688im -0.10634484718514746 - 0.048774757135251236im; -0.01094641581559195 + 0.06552603307991937im 0.0400408467028029 + 0.021138451987656702im … -0.04212332998424824 + 0.026896667255677797im -0.09236832951205026 + 0.0762620111027359im; … ; 0.05948144257928568 - 0.06434626799251245im -0.041686684621973405 - 0.05995227653484777im … -0.04358843328170761 + 0.007569150832188163im 0.02877284085394259 + 0.04782030315107214im; -0.08126419073816403 - 0.11509327543329101im -0.11598992684850296 + 0.06387604795914974im … 0.021868390840710322 + 0.05347354646510705im 0.044902571725638454 - 0.07063797780498265im;;; -0.008654236877712988 + 0.1433727585322016im 0.06289597772820636 - 0.0021264853897708788im … -0.07427246325711254 + 0.0010319455420530685im -0.1597127501503099 + 0.11633324050225227im; -0.01987354008781441 - 0.044830270131126275im -0.12586582130745466 - 0.04603206277109233im … -0.06484869092868527 + 0.0740982446082093im -0.011487044312613862 + 0.09491757458902653im; … ; -0.06505099084354207 - 0.07686852871894953im -0.0932336970141975 + 0.039882065895040446im … 0.005402169663634425 + 0.06322103624653058im 0.049257785174267515 - 0.027113587644536162im; -0.1714599287730977 + 0.08038059283456973im 0.004461308909812934 + 0.13330868917990657im … 0.032352612925835786 + 0.003955567417987527im -0.09713387986094955 - 0.06898605118759346im;;; … ;;; 0.004715598321721155 - 0.03881872424729502im -0.007528388676625648 - 0.04185978270270106im … 0.09844864806645336 + 0.07152829000408426im 0.059948824297708425 - 0.05209635994708958im; -0.0073036584382885905 + 0.0421500740717137im 0.020731387638676158 + 0.006390220881510568im … 0.041507575457736264 - 0.062115369837971175im -0.07230041261463485 - 0.011798377297957689im; … ; -0.039279262150860576 - 0.016950801245076298im 0.03565632536783606 + 0.013885539245171084im … 0.0811030049807269 - 0.13304418868878623im -0.02337628132321902 - 0.09825767704191342im; 0.04772601902302228 + 0.004601193199302328im 0.062486860843894834 - 0.0545901230222461im … -0.03466382825975369 + 0.009429947707011357im 0.02427945839459142 + 0.03274275228412751im;;; -0.01733338825996738 - 0.011927938258411194im -0.02168853026578299 + 0.008570282368453492im … 0.166543539529988 - 0.05020003546359792im 0.002379203509608352 - 0.07902601284804689im; 0.09291503791730424 + 0.03339090132017022im 0.04105793345017529 - 0.016352445739548596im … -0.05641430355687192 - 0.027917001999481213im -0.016915732657609366 + 0.11479941563009688im; … ; 0.053683004258575 - 0.0045434731679281845im 0.07263403447973114 - 0.060632454884934524im … -0.0020458225914023655 - 0.062117890249977485im 0.01677209439334135 - 0.01820893135576193im; 0.07663290027512298 - 0.08401709354367558im -0.005395748745853409 - 0.10237289827475637im … 0.10268669511036797 + 0.07086605275708183im 0.11449920990797892 - 0.03736732443530546im;;; 0.04745805185297191 + 0.022983368483416085im 0.05450581586893026 + 0.03162040810187833im … 0.05087998992821497 - 0.06822598926305636im -0.011404458517529817 + 0.054103655245011546im; 0.09739661126659255 - 0.07405950132717255im 0.0295018674706402 - 0.03404536814947998im … -0.004993180684600695 + 0.08291192697743102im 0.14190385900479163 + 0.05437428709936237im; … ; 0.04290642900856941 - 0.06708411612138326im 0.010450399133638207 - 0.055031231739229046im … 0.08930240380382373 - 0.00542476215458016im 0.06196207307791757 - 0.08794909080292346im; -0.0020763326914218644 - 0.034664335443670875im -0.028524486458215093 - 0.011596998452180249im … 0.15605206503017377 - 0.035467801609936955im 0.0447606706083707 - 0.1054436608507543im],)]), 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622])], 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622]), 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 = [0.0008824069180434014 - 0.055200404882222276im -0.006635163491717628 + 0.018515826796763224im … 0.011712575526712145 + 0.03211829891114239im 0.05299559822166203 - 0.009158172846268383im; -0.04400082117945381 - 0.011483879809438189im -0.0006727155250464689 + 0.054660970442240255im … 0.04505871396588981 + 0.04281519518885249im 0.027518456641299077 - 0.046030753756367324im; … ; 0.032728278478933934 + 0.0059858371755259565im 0.032260629067533964 - 0.024736124952669917im … 0.04723173862018057 - 0.07409313127347518im -0.033994784929746676 - 0.044573422369744334im; 0.053074137746810315 - 0.04189162710366561im -0.0033906163211841903 - 0.02289748808321039im … 0.011145189695805153 - 0.027321142740646738im 0.017967960368386254 + 0.016167200366294415im;;; -0.16657490134781788 + 0.08275652282805813im -0.0009515254809530811 + 0.12388114977204487im … -0.0024633703759365244 - 0.0038366584640398688im -0.10634484718514746 - 0.048774757135251236im; -0.01094641581559195 + 0.06552603307991937im 0.0400408467028029 + 0.021138451987656702im … -0.04212332998424824 + 0.026896667255677797im -0.09236832951205026 + 0.0762620111027359im; … ; 0.05948144257928568 - 0.06434626799251245im -0.041686684621973405 - 0.05995227653484777im … -0.04358843328170761 + 0.007569150832188163im 0.02877284085394259 + 0.04782030315107214im; -0.08126419073816403 - 0.11509327543329101im -0.11598992684850296 + 0.06387604795914974im … 0.021868390840710322 + 0.05347354646510705im 0.044902571725638454 - 0.07063797780498265im;;; -0.008654236877712988 + 0.1433727585322016im 0.06289597772820636 - 0.0021264853897708788im … -0.07427246325711254 + 0.0010319455420530685im -0.1597127501503099 + 0.11633324050225227im; -0.01987354008781441 - 0.044830270131126275im -0.12586582130745466 - 0.04603206277109233im … -0.06484869092868527 + 0.0740982446082093im -0.011487044312613862 + 0.09491757458902653im; … ; -0.06505099084354207 - 0.07686852871894953im -0.0932336970141975 + 0.039882065895040446im … 0.005402169663634425 + 0.06322103624653058im 0.049257785174267515 - 0.027113587644536162im; -0.1714599287730977 + 0.08038059283456973im 0.004461308909812934 + 0.13330868917990657im … 0.032352612925835786 + 0.003955567417987527im -0.09713387986094955 - 0.06898605118759346im;;; … ;;; 0.004715598321721155 - 0.03881872424729502im -0.007528388676625648 - 0.04185978270270106im … 0.09844864806645336 + 0.07152829000408426im 0.059948824297708425 - 0.05209635994708958im; -0.0073036584382885905 + 0.0421500740717137im 0.020731387638676158 + 0.006390220881510568im … 0.041507575457736264 - 0.062115369837971175im -0.07230041261463485 - 0.011798377297957689im; … ; -0.039279262150860576 - 0.016950801245076298im 0.03565632536783606 + 0.013885539245171084im … 0.0811030049807269 - 0.13304418868878623im -0.02337628132321902 - 0.09825767704191342im; 0.04772601902302228 + 0.004601193199302328im 0.062486860843894834 - 0.0545901230222461im … -0.03466382825975369 + 0.009429947707011357im 0.02427945839459142 + 0.03274275228412751im;;; -0.01733338825996738 - 0.011927938258411194im -0.02168853026578299 + 0.008570282368453492im … 0.166543539529988 - 0.05020003546359792im 0.002379203509608352 - 0.07902601284804689im; 0.09291503791730424 + 0.03339090132017022im 0.04105793345017529 - 0.016352445739548596im … -0.05641430355687192 - 0.027917001999481213im -0.016915732657609366 + 0.11479941563009688im; … ; 0.053683004258575 - 0.0045434731679281845im 0.07263403447973114 - 0.060632454884934524im … -0.0020458225914023655 - 0.062117890249977485im 0.01677209439334135 - 0.01820893135576193im; 0.07663290027512298 - 0.08401709354367558im -0.005395748745853409 - 0.10237289827475637im … 0.10268669511036797 + 0.07086605275708183im 0.11449920990797892 - 0.03736732443530546im;;; 0.04745805185297191 + 0.022983368483416085im 0.05450581586893026 + 0.03162040810187833im … 0.05087998992821497 - 0.06822598926305636im -0.011404458517529817 + 0.054103655245011546im; 0.09739661126659255 - 0.07405950132717255im 0.0295018674706402 - 0.03404536814947998im … -0.004993180684600695 + 0.08291192697743102im 0.14190385900479163 + 0.05437428709936237im; … ; 0.04290642900856941 - 0.06708411612138326im 0.010450399133638207 - 0.055031231739229046im … 0.08930240380382373 - 0.00542476215458016im 0.06196207307791757 - 0.08794909080292346im; -0.0020763326914218644 - 0.034664335443670875im -0.028524486458215093 - 0.011596998452180249im … 0.15605206503017377 - 0.035467801609936955im 0.0447606706083707 - 0.1054436608507543im],)]), 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622])], 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622]), 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 = [0.0008824069180434014 - 0.055200404882222276im -0.006635163491717628 + 0.018515826796763224im … 0.011712575526712145 + 0.03211829891114239im 0.05299559822166203 - 0.009158172846268383im; -0.04400082117945381 - 0.011483879809438189im -0.0006727155250464689 + 0.054660970442240255im … 0.04505871396588981 + 0.04281519518885249im 0.027518456641299077 - 0.046030753756367324im; … ; 0.032728278478933934 + 0.0059858371755259565im 0.032260629067533964 - 0.024736124952669917im … 0.04723173862018057 - 0.07409313127347518im -0.033994784929746676 - 0.044573422369744334im; 0.053074137746810315 - 0.04189162710366561im -0.0033906163211841903 - 0.02289748808321039im … 0.011145189695805153 - 0.027321142740646738im 0.017967960368386254 + 0.016167200366294415im;;; -0.16657490134781788 + 0.08275652282805813im -0.0009515254809530811 + 0.12388114977204487im … -0.0024633703759365244 - 0.0038366584640398688im -0.10634484718514746 - 0.048774757135251236im; -0.01094641581559195 + 0.06552603307991937im 0.0400408467028029 + 0.021138451987656702im … -0.04212332998424824 + 0.026896667255677797im -0.09236832951205026 + 0.0762620111027359im; … ; 0.05948144257928568 - 0.06434626799251245im -0.041686684621973405 - 0.05995227653484777im … -0.04358843328170761 + 0.007569150832188163im 0.02877284085394259 + 0.04782030315107214im; -0.08126419073816403 - 0.11509327543329101im -0.11598992684850296 + 0.06387604795914974im … 0.021868390840710322 + 0.05347354646510705im 0.044902571725638454 - 0.07063797780498265im;;; -0.008654236877712988 + 0.1433727585322016im 0.06289597772820636 - 0.0021264853897708788im … -0.07427246325711254 + 0.0010319455420530685im -0.1597127501503099 + 0.11633324050225227im; -0.01987354008781441 - 0.044830270131126275im -0.12586582130745466 - 0.04603206277109233im … -0.06484869092868527 + 0.0740982446082093im -0.011487044312613862 + 0.09491757458902653im; … ; -0.06505099084354207 - 0.07686852871894953im -0.0932336970141975 + 0.039882065895040446im … 0.005402169663634425 + 0.06322103624653058im 0.049257785174267515 - 0.027113587644536162im; -0.1714599287730977 + 0.08038059283456973im 0.004461308909812934 + 0.13330868917990657im … 0.032352612925835786 + 0.003955567417987527im -0.09713387986094955 - 0.06898605118759346im;;; … ;;; 0.004715598321721155 - 0.03881872424729502im -0.007528388676625648 - 0.04185978270270106im … 0.09844864806645336 + 0.07152829000408426im 0.059948824297708425 - 0.05209635994708958im; -0.0073036584382885905 + 0.0421500740717137im 0.020731387638676158 + 0.006390220881510568im … 0.041507575457736264 - 0.062115369837971175im -0.07230041261463485 - 0.011798377297957689im; … ; -0.039279262150860576 - 0.016950801245076298im 0.03565632536783606 + 0.013885539245171084im … 0.0811030049807269 - 0.13304418868878623im -0.02337628132321902 - 0.09825767704191342im; 0.04772601902302228 + 0.004601193199302328im 0.062486860843894834 - 0.0545901230222461im … -0.03466382825975369 + 0.009429947707011357im 0.02427945839459142 + 0.03274275228412751im;;; -0.01733338825996738 - 0.011927938258411194im -0.02168853026578299 + 0.008570282368453492im … 0.166543539529988 - 0.05020003546359792im 0.002379203509608352 - 0.07902601284804689im; 0.09291503791730424 + 0.03339090132017022im 0.04105793345017529 - 0.016352445739548596im … -0.05641430355687192 - 0.027917001999481213im -0.016915732657609366 + 0.11479941563009688im; … ; 0.053683004258575 - 0.0045434731679281845im 0.07263403447973114 - 0.060632454884934524im … -0.0020458225914023655 - 0.062117890249977485im 0.01677209439334135 - 0.01820893135576193im; 0.07663290027512298 - 0.08401709354367558im -0.005395748745853409 - 0.10237289827475637im … 0.10268669511036797 + 0.07086605275708183im 0.11449920990797892 - 0.03736732443530546im;;; 0.04745805185297191 + 0.022983368483416085im 0.05450581586893026 + 0.03162040810187833im … 0.05087998992821497 - 0.06822598926305636im -0.011404458517529817 + 0.054103655245011546im; 0.09739661126659255 - 0.07405950132717255im 0.0295018674706402 - 0.03404536814947998im … -0.004993180684600695 + 0.08291192697743102im 0.14190385900479163 + 0.05437428709936237im; … ; 0.04290642900856941 - 0.06708411612138326im 0.010450399133638207 - 0.055031231739229046im … 0.08930240380382373 - 0.00542476215458016im 0.06196207307791757 - 0.08794909080292346im; -0.0020763326914218644 - 0.034664335443670875im -0.028524486458215093 - 0.011596998452180249im … 0.15605206503017377 - 0.035467801609936955im 0.0447606706083707 - 0.1054436608507543im],)]), 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622])], 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), [-12.247569668721528 -11.100308396742752 … -8.289845772412875 -11.100308396742813; -11.10030839674275 -9.130057825948224 … -9.130057795896933 -11.100308356759776; … ; -8.289845772412875 -9.130057795896933 … -4.14958992164345 -6.287956198199604; -11.100308396742811 -11.100308356759777 … -6.287956198199605 -9.111848223577958;;; -11.100308396742754 -9.130057825948224 … -9.130057795896935 -11.100308356759777; -9.130057825948226 -6.903159481982431 … -9.130057827297907 -10.053883826552656; … ; -9.130057795896933 -9.130057827297907 … -5.294353669214614 -7.547399206522007; -11.100308356759776 -10.053883826552656 … -7.547399206522008 -10.053883826552763;;; -8.289845772413171 -6.3076219315170015 … -8.289845781012128 -9.111848193526628; -6.307621931517003 -4.516655665815922 … -7.547399237611839 -7.547399206522239; … ; -8.289845781012126 -7.547399237611838 … -5.768969083581469 -7.54739923761191; -9.111848193526628 -7.547399206522239 … -7.547399237611911 -9.111848224927865;;; … ;;; -5.301031718250018 -6.30762195578921 … -2.5497035732761355 -3.849582179387979; -6.30762195578921 -6.90315949520926 … -3.329060698546407 -4.87841935863085; … ; -2.549703573276135 -3.329060698546407 … -1.2567984709026288 -1.8141947460411858; -3.84958217938798 -4.878419358630852 … -1.8141947460411858 -2.714767335322746;;; -8.289845772412875 -9.130057795896933 … -4.149589921643452 -6.287956198199603; -9.130057795896933 -9.130057827297904 … -5.294353669214613 -7.547399206522005; … ; -4.149589921643452 -5.294353669214614 … -1.9094492399154332 -2.8946123678523987; -6.287956198199604 -7.547399206522005 … -2.8946123678523983 -4.485542759372225;;; -11.100308396742813 -11.100308356759777 … -6.287956198199605 -9.111848223577956; -11.100308356759776 -10.053883826552656 … -7.547399206522009 -10.053883826552761; … ; -6.287956198199603 -7.547399206522009 … -2.8946123678523983 -4.485542759372224; -9.111848223577958 -10.053883826552761 … -4.485542759372225 -6.871104500135622]), 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 = [0.0008824069180434014 - 0.055200404882222276im -0.006635163491717628 + 0.018515826796763224im … 0.011712575526712145 + 0.03211829891114239im 0.05299559822166203 - 0.009158172846268383im; -0.04400082117945381 - 0.011483879809438189im -0.0006727155250464689 + 0.054660970442240255im … 0.04505871396588981 + 0.04281519518885249im 0.027518456641299077 - 0.046030753756367324im; … ; 0.032728278478933934 + 0.0059858371755259565im 0.032260629067533964 - 0.024736124952669917im … 0.04723173862018057 - 0.07409313127347518im -0.033994784929746676 - 0.044573422369744334im; 0.053074137746810315 - 0.04189162710366561im -0.0033906163211841903 - 0.02289748808321039im … 0.011145189695805153 - 0.027321142740646738im 0.017967960368386254 + 0.016167200366294415im;;; -0.16657490134781788 + 0.08275652282805813im -0.0009515254809530811 + 0.12388114977204487im … -0.0024633703759365244 - 0.0038366584640398688im -0.10634484718514746 - 0.048774757135251236im; -0.01094641581559195 + 0.06552603307991937im 0.0400408467028029 + 0.021138451987656702im … -0.04212332998424824 + 0.026896667255677797im -0.09236832951205026 + 0.0762620111027359im; … ; 0.05948144257928568 - 0.06434626799251245im -0.041686684621973405 - 0.05995227653484777im … -0.04358843328170761 + 0.007569150832188163im 0.02877284085394259 + 0.04782030315107214im; -0.08126419073816403 - 0.11509327543329101im -0.11598992684850296 + 0.06387604795914974im … 0.021868390840710322 + 0.05347354646510705im 0.044902571725638454 - 0.07063797780498265im;;; 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… ; -0.039279262150860576 - 0.016950801245076298im 0.03565632536783606 + 0.013885539245171084im … 0.0811030049807269 - 0.13304418868878623im -0.02337628132321902 - 0.09825767704191342im; 0.04772601902302228 + 0.004601193199302328im 0.062486860843894834 - 0.0545901230222461im … -0.03466382825975369 + 0.009429947707011357im 0.02427945839459142 + 0.03274275228412751im;;; -0.01733338825996738 - 0.011927938258411194im -0.02168853026578299 + 0.008570282368453492im … 0.166543539529988 - 0.05020003546359792im 0.002379203509608352 - 0.07902601284804689im; 0.09291503791730424 + 0.03339090132017022im 0.04105793345017529 - 0.016352445739548596im … -0.05641430355687192 - 0.027917001999481213im -0.016915732657609366 + 0.11479941563009688im; … ; 0.053683004258575 - 0.0045434731679281845im 0.07263403447973114 - 0.060632454884934524im … -0.0020458225914023655 - 0.062117890249977485im 0.01677209439334135 - 0.01820893135576193im; 0.07663290027512298 - 0.08401709354367558im -0.005395748745853409 - 0.10237289827475637im … 0.10268669511036797 + 0.07086605275708183im 0.11449920990797892 - 0.03736732443530546im;;; 0.04745805185297191 + 0.022983368483416085im 0.05450581586893026 + 0.03162040810187833im … 0.05087998992821497 - 0.06822598926305636im -0.011404458517529817 + 0.054103655245011546im; 0.09739661126659255 - 0.07405950132717255im 0.0295018674706402 - 0.03404536814947998im … -0.004993180684600695 + 0.08291192697743102im 0.14190385900479163 + 0.05437428709936237im; … ; 0.04290642900856941 - 0.06708411612138326im 0.010450399133638207 - 0.055031231739229046im … 0.08930240380382373 - 0.00542476215458016im 0.06196207307791757 - 0.08794909080292346im; -0.0020763326914218644 - 0.034664335443670875im -0.028524486458215093 - 0.011596998452180249im … 0.15605206503017377 - 0.035467801609936955im 0.0447606706083707 - 0.1054436608507543im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488504), converged = true, ρ = [7.589784541757505e-5 0.001126271272849982 … 0.006697037550130015 0.0011262712728499955; 0.0011262712728499719 0.005274334457412584 … 0.0052743344574126255 0.001126271272849982; … ; 0.006697037550130006 0.005274334457412625 … 0.02324475419108799 0.012258986825295259; 0.0011262712728499888 0.0011262712728499786 … 0.012258986825295255 0.003770008629939681;;; 0.0011262712728499786 0.005274334457412609 … 0.00527433445741264 0.0011262712728499918; 0.0052743344574125986 0.014620065304767059 … 0.005274334457412632 0.0025880808748824273; … ; 0.005274334457412634 0.005274334457412628 … 0.018107686646185308 0.008922003044797839; 0.001126271272849985 0.0025880808748824243 … 0.008922003044797837 0.002588080874882447;;; 0.00669703755012997 0.016412109101645273 … 0.006697037550130005 0.0037700086299396686; 0.01641210910164526 0.031277839315946514 … 0.008922003044797825 0.008922003044797792; … ; 0.006697037550130002 0.008922003044797814 … 0.016476756359494547 0.008922003044797835; 0.0037700086299396617 0.008922003044797787 … 0.008922003044797839 0.003770008629939677;;; … ;;; 0.019853839853441264 0.016412109101645277 … 0.037156673635682765 0.027190800686606776; 0.016412109101645273 0.014620065304767074 … 0.03230127212645939 0.022322100931748967; … ; 0.03715667363568276 0.032301272126459384 … 0.046296980701483074 0.042636582731459184; 0.02719080068660677 0.022322100931748967 … 0.042636582731459184 0.034772229142015526;;; 0.006697037550129977 0.0052743344574126055 … 0.023244754191087964 0.01225898682529523; 0.005274334457412595 0.005274334457412584 … 0.018107686646185284 0.008922003044797799; … ; 0.023244754191087964 0.018107686646185277 … 0.04037111033559944 0.031491603811411605; 0.012258986825295222 0.008922003044797792 … 0.031491603811411605 0.020047163432779205;;; 0.0011262712728499788 0.001126271272849987 … 0.012258986825295248 0.0037700086299396742; 0.001126271272849977 0.0025880808748824113 … 0.008922003044797826 0.002588080874882429; … ; 0.012258986825295245 0.008922003044797823 … 0.03149160381141162 0.020047163432779222; 0.0037700086299396673 0.002588080874882425 … 0.020047163432779222 0.00895260349682467;;;;], eigenvalues = [[-0.17836835653890226, 0.26249194499200684, 0.26249194499200706, 0.26249194499200734, 0.3546921481680385, 0.3546921481680391, 0.3546921481693123], [-0.12755037617874693, 0.06475320594727238, 0.2254516651746436, 0.225451665174644, 0.32197764961180964, 0.389222769085213, 0.3892227690852135], [-0.10818729216463793, 0.07755003473486438, 0.17278328011514046, 0.17278328011514069, 0.28435185362023074, 0.3305476484334886, 0.5267232426398648], [-0.05777325374389001, 0.012724782205985531, 0.09766073750168155, 0.18417825333016766, 0.31522841796031403, 0.47203122545544357, 0.4979135180091609]], 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 = 0.27342189930611904, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.43330435262811723 + 0.8449562268074771im 7.343575090750073e-14 - 3.0725851012362707e-13im … 2.217485899831058e-12 - 1.2236144816877005e-11im 3.2252972692474033e-8 - 1.5421438124466776e-7im; 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