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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935])], 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935]), 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 = [-0.022704797795454784 - 0.027627336935263588im -0.044895221334681115 - 0.003366838487382736im … -0.04290549707416456 + 0.0584586243559863im -0.01076852473770976 - 0.016176068573276404im; -0.03897636425346845 - 0.022432687221670695im -0.04210563461582579 + 0.000436303145183068im … 0.01191887769258897 + 0.0384501561666095im -0.04015033936406563 - 0.027802969995369443im; … ; -0.024634869106384207 + 0.09949958491900619im 0.02318946111033051 + 0.07526815418220101im … -0.04055892019862975 - 0.02320133710490987im -0.05976246321845546 + 0.03955410176338958im; 0.016737073980443898 + 0.0365025052720844im -0.004081341560647326 + 0.004738443674258679im … -0.09691214674219387 + 0.009476119375845039im -0.029084490272948516 + 0.045790869860458626im;;; -0.06932408843191891 - 0.01784731464706415im -0.11171991136763344 + 0.08374202334573758im … -0.005609495986100402 - 0.055835939548392666im -0.03748086042453604 - 0.025881369407326663im; 0.02956487973975395 - 0.041963479249268965im -0.030850998399655657 + 0.0261209889669556im … -0.03559647437349478 + 0.0052700929852195905im 0.022672766806410175 + 0.023294908540058668im; … ; 0.010398730012492058 + 0.09849273139514492im -0.017623172083725328 + 0.007090729079132257im … -0.07033154954671475 + 0.03522655565676636im -0.050102697457221915 + 0.09951563339948391im; -0.026794086428045892 - 0.01404281382368102im -0.15477225559864272 + 0.013837401243427257im … 0.003117006308507017 + 0.02398030710165109im 0.005791070128272454 + 0.013370123817289511im;;; -0.043459956114970916 + 0.006477370301814958im -0.025654455015947823 + 0.08307320847631436im … -0.06194910888236987 - 0.031636809941910225im -0.01603658609313565 + 0.0011704866725318966im; -0.03031122302409007 - 0.06147691789795336im -0.012729489593072484 - 0.02803108389275726im … 0.03627307889640391 + 0.03711753108552769im 0.09226331236609286 - 0.08442004469815836im; … ; -0.03256782945846594 - 0.012633363416609752im -0.12281508934555922 + 0.011920740235375697im … -0.005903434026586224 + 0.032994925241424236im 0.00022965967395948035 + 0.027147004837068202im; -0.13180984504553678 - 0.003301243672360481im -0.15510049037171633 + 0.1388161362648239im … -0.0009957328000221692 - 0.053121318747738525im -0.05190828469254744 - 0.04382716473457789im;;; … ;;; -0.011975329797122156 - 0.04199050990924448im 0.047549621645029905 - 0.0338916109690054im … -0.042983492670311645 + 0.018600502362057906im -0.037847718631323544 - 0.09253625726663889im; -0.05244221011411945 + 0.004516474384978913im 0.018714537423762157 - 0.03430476408517699im … -0.05706327772528881 - 0.07647516395463888im -0.1402950559748844 - 0.06209356684100995im; … ; 0.038134699978532395 - 0.09732322316847625im 0.025980952909234946 + 0.000320789533192839im … 0.039701914927372114 - 0.043596106516127685im 0.11853232187724823 - 0.10967706071547234im; 0.013780858565748625 - 0.03319973435923377im 0.06969499489088024 - 0.00239473540385899im … -0.09097258868668892 - 0.031530045130680584im -0.002538712933315101 - 0.08573731131363688im;;; -0.0021163280808869506 - 0.0325538194439194im 0.029513998977404806 - 0.05346315946606864im … -0.08487555587660289 - 0.10888777469821528im -0.10653573395395394 - 0.06676606375985247im; -0.02016643134188486 + 0.008942829642570087im -0.002225627151662051 - 0.03756191222539256im … -0.24463735231700867 - 0.04401077105537354im -0.1711518317978694 + 0.06952672243319533im; … ; 0.028807289762592985 + 0.02494208871629235im 0.09274975767376957 + 0.0301979698783773im … 0.0038792785157041516 - 0.03946341591186471im 0.020899654610886692 - 0.08148246102611209im; 0.09601011304363706 + 0.003451668991682147im 0.10913291075145612 - 0.048312067823128434im … -0.04083312310095066 - 0.043941199402857026im -0.015354155204498184 - 0.04115429720030376im;;; -0.005268645610179951 - 0.010829307158463678im 0.03163255521956694 + 0.014274471079426115im … -0.226681513812586 - 0.022124234395976855im -0.12783339232799915 + 0.06716418525342517im; -0.0032118608317143506 - 0.013006610870673153im 0.00986401870222767 - 0.022281705595886794im … -0.1736517445398263 + 0.16595931214139215im -0.026455685898871883 + 0.06744902107343115im; … ; 0.04444840091536968 + 0.05465159161603816im 0.056578820742544 + 0.027099161217213664im … 0.002717070571093251 - 0.03948109417478827im -0.019495795746460907 - 0.008785085955837345im; 0.03739384548218639 - 0.002913923883449964im 0.03945063923419771 - 0.007178076749749681im … -0.09926093879777838 - 0.10077469943751821im -0.05180849769101038 - 0.012202263860649706im],)]), 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935])], 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935]), 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 = [-0.022704797795454784 - 0.027627336935263588im -0.044895221334681115 - 0.003366838487382736im … -0.04290549707416456 + 0.0584586243559863im -0.01076852473770976 - 0.016176068573276404im; -0.03897636425346845 - 0.022432687221670695im -0.04210563461582579 + 0.000436303145183068im … 0.01191887769258897 + 0.0384501561666095im -0.04015033936406563 - 0.027802969995369443im; … ; -0.024634869106384207 + 0.09949958491900619im 0.02318946111033051 + 0.07526815418220101im … -0.04055892019862975 - 0.02320133710490987im -0.05976246321845546 + 0.03955410176338958im; 0.016737073980443898 + 0.0365025052720844im -0.004081341560647326 + 0.004738443674258679im … -0.09691214674219387 + 0.009476119375845039im -0.029084490272948516 + 0.045790869860458626im;;; -0.06932408843191891 - 0.01784731464706415im -0.11171991136763344 + 0.08374202334573758im … -0.005609495986100402 - 0.055835939548392666im -0.03748086042453604 - 0.025881369407326663im; 0.02956487973975395 - 0.041963479249268965im -0.030850998399655657 + 0.0261209889669556im … -0.03559647437349478 + 0.0052700929852195905im 0.022672766806410175 + 0.023294908540058668im; … ; 0.010398730012492058 + 0.09849273139514492im -0.017623172083725328 + 0.007090729079132257im … -0.07033154954671475 + 0.03522655565676636im -0.050102697457221915 + 0.09951563339948391im; 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-0.05244221011411945 + 0.004516474384978913im 0.018714537423762157 - 0.03430476408517699im … -0.05706327772528881 - 0.07647516395463888im -0.1402950559748844 - 0.06209356684100995im; … ; 0.038134699978532395 - 0.09732322316847625im 0.025980952909234946 + 0.000320789533192839im … 0.039701914927372114 - 0.043596106516127685im 0.11853232187724823 - 0.10967706071547234im; 0.013780858565748625 - 0.03319973435923377im 0.06969499489088024 - 0.00239473540385899im … -0.09097258868668892 - 0.031530045130680584im -0.002538712933315101 - 0.08573731131363688im;;; -0.0021163280808869506 - 0.0325538194439194im 0.029513998977404806 - 0.05346315946606864im … -0.08487555587660289 - 0.10888777469821528im -0.10653573395395394 - 0.06676606375985247im; -0.02016643134188486 + 0.008942829642570087im -0.002225627151662051 - 0.03756191222539256im … -0.24463735231700867 - 0.04401077105537354im -0.1711518317978694 + 0.06952672243319533im; … ; 0.028807289762592985 + 0.02494208871629235im 0.09274975767376957 + 0.0301979698783773im … 0.0038792785157041516 - 0.03946341591186471im 0.020899654610886692 - 0.08148246102611209im; 0.09601011304363706 + 0.003451668991682147im 0.10913291075145612 - 0.048312067823128434im … -0.04083312310095066 - 0.043941199402857026im -0.015354155204498184 - 0.04115429720030376im;;; -0.005268645610179951 - 0.010829307158463678im 0.03163255521956694 + 0.014274471079426115im … -0.226681513812586 - 0.022124234395976855im -0.12783339232799915 + 0.06716418525342517im; -0.0032118608317143506 - 0.013006610870673153im 0.00986401870222767 - 0.022281705595886794im … -0.1736517445398263 + 0.16595931214139215im -0.026455685898871883 + 0.06744902107343115im; … ; 0.04444840091536968 + 0.05465159161603816im 0.056578820742544 + 0.027099161217213664im … 0.002717070571093251 - 0.03948109417478827im -0.019495795746460907 - 0.008785085955837345im; 0.03739384548218639 - 0.002913923883449964im 0.03945063923419771 - 0.007178076749749681im … -0.09926093879777838 - 0.10077469943751821im -0.05180849769101038 - 0.012202263860649706im],)]), 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935])], 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935]), 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 = [-0.022704797795454784 - 0.027627336935263588im -0.044895221334681115 - 0.003366838487382736im … -0.04290549707416456 + 0.0584586243559863im -0.01076852473770976 - 0.016176068573276404im; -0.03897636425346845 - 0.022432687221670695im -0.04210563461582579 + 0.000436303145183068im … 0.01191887769258897 + 0.0384501561666095im -0.04015033936406563 - 0.027802969995369443im; … ; -0.024634869106384207 + 0.09949958491900619im 0.02318946111033051 + 0.07526815418220101im … -0.04055892019862975 - 0.02320133710490987im -0.05976246321845546 + 0.03955410176338958im; 0.016737073980443898 + 0.0365025052720844im -0.004081341560647326 + 0.004738443674258679im … -0.09691214674219387 + 0.009476119375845039im -0.029084490272948516 + 0.045790869860458626im;;; -0.06932408843191891 - 0.01784731464706415im -0.11171991136763344 + 0.08374202334573758im … -0.005609495986100402 - 0.055835939548392666im -0.03748086042453604 - 0.025881369407326663im; 0.02956487973975395 - 0.041963479249268965im -0.030850998399655657 + 0.0261209889669556im … -0.03559647437349478 + 0.0052700929852195905im 0.022672766806410175 + 0.023294908540058668im; … ; 0.010398730012492058 + 0.09849273139514492im -0.017623172083725328 + 0.007090729079132257im … -0.07033154954671475 + 0.03522655565676636im -0.050102697457221915 + 0.09951563339948391im; -0.026794086428045892 - 0.01404281382368102im -0.15477225559864272 + 0.013837401243427257im … 0.003117006308507017 + 0.02398030710165109im 0.005791070128272454 + 0.013370123817289511im;;; -0.043459956114970916 + 0.006477370301814958im -0.025654455015947823 + 0.08307320847631436im … -0.06194910888236987 - 0.031636809941910225im -0.01603658609313565 + 0.0011704866725318966im; -0.03031122302409007 - 0.06147691789795336im -0.012729489593072484 - 0.02803108389275726im … 0.03627307889640391 + 0.03711753108552769im 0.09226331236609286 - 0.08442004469815836im; … ; -0.03256782945846594 - 0.012633363416609752im -0.12281508934555922 + 0.011920740235375697im … -0.005903434026586224 + 0.032994925241424236im 0.00022965967395948035 + 0.027147004837068202im; -0.13180984504553678 - 0.003301243672360481im -0.15510049037171633 + 0.1388161362648239im … -0.0009957328000221692 - 0.053121318747738525im -0.05190828469254744 - 0.04382716473457789im;;; … ;;; -0.011975329797122156 - 0.04199050990924448im 0.047549621645029905 - 0.0338916109690054im … -0.042983492670311645 + 0.018600502362057906im -0.037847718631323544 - 0.09253625726663889im; -0.05244221011411945 + 0.004516474384978913im 0.018714537423762157 - 0.03430476408517699im … -0.05706327772528881 - 0.07647516395463888im -0.1402950559748844 - 0.06209356684100995im; … ; 0.038134699978532395 - 0.09732322316847625im 0.025980952909234946 + 0.000320789533192839im … 0.039701914927372114 - 0.043596106516127685im 0.11853232187724823 - 0.10967706071547234im; 0.013780858565748625 - 0.03319973435923377im 0.06969499489088024 - 0.00239473540385899im … -0.09097258868668892 - 0.031530045130680584im -0.002538712933315101 - 0.08573731131363688im;;; -0.0021163280808869506 - 0.0325538194439194im 0.029513998977404806 - 0.05346315946606864im … -0.08487555587660289 - 0.10888777469821528im -0.10653573395395394 - 0.06676606375985247im; -0.02016643134188486 + 0.008942829642570087im -0.002225627151662051 - 0.03756191222539256im … -0.24463735231700867 - 0.04401077105537354im -0.1711518317978694 + 0.06952672243319533im; … ; 0.028807289762592985 + 0.02494208871629235im 0.09274975767376957 + 0.0301979698783773im … 0.0038792785157041516 - 0.03946341591186471im 0.020899654610886692 - 0.08148246102611209im; 0.09601011304363706 + 0.003451668991682147im 0.10913291075145612 - 0.048312067823128434im … -0.04083312310095066 - 0.043941199402857026im -0.015354155204498184 - 0.04115429720030376im;;; -0.005268645610179951 - 0.010829307158463678im 0.03163255521956694 + 0.014274471079426115im … -0.226681513812586 - 0.022124234395976855im -0.12783339232799915 + 0.06716418525342517im; -0.0032118608317143506 - 0.013006610870673153im 0.00986401870222767 - 0.022281705595886794im … -0.1736517445398263 + 0.16595931214139215im -0.026455685898871883 + 0.06744902107343115im; … ; 0.04444840091536968 + 0.05465159161603816im 0.056578820742544 + 0.027099161217213664im … 0.002717070571093251 - 0.03948109417478827im -0.019495795746460907 - 0.008785085955837345im; 0.03739384548218639 - 0.002913923883449964im 0.03945063923419771 - 0.007178076749749681im … -0.09926093879777838 - 0.10077469943751821im -0.05180849769101038 - 0.012202263860649706im],)]), 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935])], 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), [-12.24756966872199 -11.100308396741823 … -8.289845772412038 -11.100308396741884; -11.100308396741823 -9.130057825947427 … -9.130057795896134 -11.100308356758847; … ; -8.289845772412038 -9.130057795896134 … -4.149589921642752 -6.287956198198796; -11.100308396741882 -11.100308356758848 … -6.287956198198797 -9.111848223576946;;; -11.100308396741825 -9.130057825947425 … -9.130057795896136 -11.100308356758848; -9.130057825947427 -6.903159481981816 … -9.130057827297108 -10.053883826551708; … ; -9.130057795896134 -9.130057827297108 … -5.2943536692139155 -7.547399206521212; -11.100308356758847 -10.053883826551708 … -7.547399206521213 -10.053883826551813;;; -8.289845772412335 -6.3076219315163735 … -8.28984578101129 -9.111848193525615; -6.307621931516374 -4.516655665815399 … -7.547399237611043 -7.547399206521444; … ; -8.289845781011289 -7.547399237611042 … -5.768969083580781 -7.547399237611115; -9.111848193525613 -7.547399206521444 … -7.547399237611116 -9.111848224926852;;; … ;;; -5.301031718249367 -6.307621955788582 … -2.549703573275524 -3.849582179387334; -6.307621955788582 -6.903159495208644 … -3.329060698545802 -4.878419358630219; … ; -2.549703573275523 -3.3290606985458027 … -1.2567984709020785 -1.814194746040591; -3.8495821793873346 -4.878419358630221 … -1.814194746040591 -2.714767335322115;;; -8.289845772412038 -9.130057795896134 … -4.149589921642754 -6.2879561981987955; -9.130057795896136 -9.130057827297106 … -5.294353669213915 -7.54739920652121; … ; -4.149589921642754 -5.2943536692139155 … -1.9094492399148204 -2.894612367851734; -6.2879561981987955 -7.54739920652121 … -2.8946123678517335 -4.485542759371476;;; -11.100308396741884 -11.100308356758848 … -6.287956198198797 -9.111848223576946; -11.100308356758847 -10.053883826551708 … -7.547399206521214 -10.053883826551813; … ; -6.2879561981987955 -7.547399206521214 … -2.8946123678517335 -4.485542759371474; -9.111848223576946 -10.053883826551813 … -4.485542759371476 -6.8711045001346935]), 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 = [-0.022704797795454784 - 0.027627336935263588im -0.044895221334681115 - 0.003366838487382736im … -0.04290549707416456 + 0.0584586243559863im -0.01076852473770976 - 0.016176068573276404im; -0.03897636425346845 - 0.022432687221670695im -0.04210563461582579 + 0.000436303145183068im … 0.01191887769258897 + 0.0384501561666095im -0.04015033936406563 - 0.027802969995369443im; … ; -0.024634869106384207 + 0.09949958491900619im 0.02318946111033051 + 0.07526815418220101im … -0.04055892019862975 - 0.02320133710490987im -0.05976246321845546 + 0.03955410176338958im; 0.016737073980443898 + 0.0365025052720844im -0.004081341560647326 + 0.004738443674258679im … -0.09691214674219387 + 0.009476119375845039im -0.029084490272948516 + 0.045790869860458626im;;; -0.06932408843191891 - 0.01784731464706415im -0.11171991136763344 + 0.08374202334573758im … -0.005609495986100402 - 0.055835939548392666im -0.03748086042453604 - 0.025881369407326663im; 0.02956487973975395 - 0.041963479249268965im -0.030850998399655657 + 0.0261209889669556im … -0.03559647437349478 + 0.0052700929852195905im 0.022672766806410175 + 0.023294908540058668im; … ; 0.010398730012492058 + 0.09849273139514492im -0.017623172083725328 + 0.007090729079132257im … -0.07033154954671475 + 0.03522655565676636im -0.050102697457221915 + 0.09951563339948391im; -0.026794086428045892 - 0.01404281382368102im -0.15477225559864272 + 0.013837401243427257im … 0.003117006308507017 + 0.02398030710165109im 0.005791070128272454 + 0.013370123817289511im;;; 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… ; 0.038134699978532395 - 0.09732322316847625im 0.025980952909234946 + 0.000320789533192839im … 0.039701914927372114 - 0.043596106516127685im 0.11853232187724823 - 0.10967706071547234im; 0.013780858565748625 - 0.03319973435923377im 0.06969499489088024 - 0.00239473540385899im … -0.09097258868668892 - 0.031530045130680584im -0.002538712933315101 - 0.08573731131363688im;;; -0.0021163280808869506 - 0.0325538194439194im 0.029513998977404806 - 0.05346315946606864im … -0.08487555587660289 - 0.10888777469821528im -0.10653573395395394 - 0.06676606375985247im; -0.02016643134188486 + 0.008942829642570087im -0.002225627151662051 - 0.03756191222539256im … -0.24463735231700867 - 0.04401077105537354im -0.1711518317978694 + 0.06952672243319533im; … ; 0.028807289762592985 + 0.02494208871629235im 0.09274975767376957 + 0.0301979698783773im … 0.0038792785157041516 - 0.03946341591186471im 0.020899654610886692 - 0.08148246102611209im; 0.09601011304363706 + 0.003451668991682147im 0.10913291075145612 - 0.048312067823128434im … -0.04083312310095066 - 0.043941199402857026im -0.015354155204498184 - 0.04115429720030376im;;; -0.005268645610179951 - 0.010829307158463678im 0.03163255521956694 + 0.014274471079426115im … -0.226681513812586 - 0.022124234395976855im -0.12783339232799915 + 0.06716418525342517im; -0.0032118608317143506 - 0.013006610870673153im 0.00986401870222767 - 0.022281705595886794im … -0.1736517445398263 + 0.16595931214139215im -0.026455685898871883 + 0.06744902107343115im; … ; 0.04444840091536968 + 0.05465159161603816im 0.056578820742544 + 0.027099161217213664im … 0.002717070571093251 - 0.03948109417478827im -0.019495795746460907 - 0.008785085955837345im; 0.03739384548218639 - 0.002913923883449964im 0.03945063923419771 - 0.007178076749749681im … -0.09926093879777838 - 0.10077469943751821im -0.05180849769101038 - 0.012202263860649706im],)])]), 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 = [7.589784542348084e-5 0.0011262712728498435 … 0.006697037550138348 0.0011262712728498572; 0.0011262712728498452 0.00527433445742397 … 0.005274334457424015 0.0011262712728498487; … ; 0.006697037550138351 0.005274334457424012 … 0.023244754191118218 0.012258986825307046; 0.0011262712728498435 0.0011262712728498487 … 0.01225898682530704 0.0037700086299329335;;; 0.0011262712728498379 0.0052743344574239966 … 0.0052743344574240165 0.0011262712728498556; 0.0052743344574239905 0.014620065304826504 … 0.005274334457424016 0.00258808087488112; … ; 0.00527433445742402 0.005274334457424015 … 0.01810768664622322 0.008922003044812877; 0.001126271272849844 0.00258808087488112 … 0.008922003044812868 0.0025880808748811462;;; 0.006697037550138306 0.01641210910170455 … 0.00669703755013834 0.0037700086299329175; 0.01641210910170454 0.031277839316083626 … 0.00892200304481285 0.008922003044812823; … ; 0.0066970375501383414 0.008922003044812846 … 0.016476756359535983 0.008922003044812872; 0.0037700086299329015 0.008922003044812825 … 0.008922003044812865 0.0037700086299329253;;; … ;;; 0.019853839853496626 0.01641210910170457 … 0.03715667363572487 0.027190800686658495; 0.01641210910170456 0.014620065304826516 … 0.0323012721265281 0.022322100931811896; … ; 0.03715667363572487 0.0323012721265281 … 0.046296980701451676 0.042636582731465464; 0.027190800686658488 0.0223221009318119 … 0.04263658273146545 0.034772229142049506;;; 0.00669703755013832 0.005274334457424005 … 0.023244754191118187 0.012258986825307018; 0.005274334457423996 0.00527433445742398 … 0.018107686646223184 0.008922003044812837; … ; 0.02324475419111819 0.018107686646223184 … 0.040371110335596885 0.0314916038114303; 0.012258986825307008 0.008922003044812839 … 0.0314916038114303 0.02004716343279431;;; 0.0011262712728498426 0.0011262712728498533 … 0.012258986825307029 0.003770008629932927; 0.001126271272849846 0.002588080874881104 … 0.00892200304481286 0.002588080874881126; … ; 0.012258986825307032 0.008922003044812861 … 0.03149160381143032 0.020047163432794328; 0.003770008629932918 0.002588080874881126 … 0.02004716343279432 0.008952603496818553;;;;], eigenvalues = [[-0.17836835653988223, 0.262491944990634, 0.26249194499063483, 0.26249194499063516, 0.3546921481673111, 0.3546921481673114, 0.35469214816769545], [-0.12755037617979187, 0.06475320594627047, 0.2254516651734056, 0.22545166517340573, 0.32197764961093095, 0.389222769084537, 0.38922276908453746], [-0.10818729216568991, 0.07755003473359545, 0.17278328011409735, 0.17278328011409747, 0.2843518536197583, 0.3305476484331183, 0.5267232426386061], [-0.05777325374505812, 0.01272478220482623, 0.09766073750097193, 0.1841782533290768, 0.31522841795984735, 0.47203121848561824, 0.4979135177165918]], 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 = 0.2734218993051967, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.1567091717734911 + 0.9365606882144116im -2.3889121169668903e-13 - 2.2118228351739776e-13im … -1.523983081786888e-11 + 2.589620637564783e-11im 8.814899851913044e-8 - 1.5176318916447813e-7im; 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0.20463639429200964 - 0.3341801090042156im -0.4207350951885595 + 0.4564418871519941im … -0.005081688387971128 - 0.18192514214244251im 2.902358966288778e-6 - 2.520648146978977e-6im; … ; -0.012884029298956351 + 0.003097613019724778im 0.00025366810157288994 - 1.0325936857960352e-5im … 0.00896720751859169 - 0.009482111387557593im -0.019443181149859316 - 0.04179885628803124im; 0.03503657432343327 - 0.057216245756510915im 0.0036011642404744876 - 0.003906786528253372im … -0.003999597673821638 - 0.14334033347424163im -0.44264702844243 - 0.16160696757747425im]], residual_norms = [[0.0, 2.3137965860142363e-12, 6.643004375780148e-13, 3.834746418206181e-13, 5.399252112006176e-13, 1.785468503221839e-10, 1.0448696670204782e-6], [0.0, 0.0, 8.952814203095541e-13, 8.410754897482606e-13, 1.5214516216706362e-10, 2.69840457843461e-9, 2.9415322866274915e-9], [1.098593909468218e-12, 1.9272392980602015e-12, 2.4951951264882875e-12, 2.427915763707457e-12, 2.6116566742810333e-11, 6.66227543240192e-10, 8.197419584084581e-7], [1.0426602994737044e-12, 1.0971320361515158e-12, 1.0977304583227345e-12, 3.058424603208842e-12, 2.595355499563635e-10, 2.428025936395869e-5, 1.3882523610041168e-5]], n_iter = [5, 4, 3, 3], converged = 1, n_matvec = 127)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.2107054033116015, 0.027627570844565793, 0.0023103046732459134, 0.00025665788782555876, 9.256430065164254e-6, 8.56357964754796e-7, 3.7721172110821886e-8, 3.0617558964597794e-9, 1.4225714007639647e-10, 3.1059976920946084e-11], history_Etot = [-7.905266682927153, -7.91054434802375, -7.910593456081575, -7.910594393329803, -7.91059439644385, -7.910594396488416, -7.910594396488506, -7.910594396488506, -7.9105943964885075, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x8aab6640be2ea982, runtime_ns = 0x000000008f24f71d)