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#1009"{DFTK.var"#anderson#1008#1010"{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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307])], 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307]), 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 = [-0.010119914910357351 + 0.022458660697552875im -0.023496905100015418 + 0.04922648141092448im … 0.021527505493765944 + 0.06670861306885646im 0.015290618408229192 + 0.033903929718294146im; -0.015324970009216114 + 0.056993547195554134im 0.007038665330044162 + 0.052437203198419574im … 0.025988671971323346 + 0.0332910956576401im -0.011294520914219194 + 0.03482249940501595im; … ; 0.03329310151933774 + 0.06379094711050612im 0.04750190895159996 + 0.009917709795636068im … -0.011384633951911189 + 0.0026308963906521475im -0.01936248523105088 + 0.03235930843805243im; 0.04342248777441032 + 0.017506596816536858im -0.014756399799014587 - 0.0012069781914211255im … -0.013980569539016037 + 0.06220992801623025im 0.026430350469963854 + 0.06215531316195527im;;; -0.013489068320990588 + 0.04293184217520164im -0.041491825774985794 + 0.015690567820618707im … -0.013028287681471537 + 0.027675874230898616im -0.06422493928439539 + 0.09942549308231088im; 0.08111079629668513 + 0.13169099333514034im -0.012189236420400418 + 0.037791948296484024im … -0.06824988359737871 + 0.09082480279304im 6.925629187568699e-5 + 0.19764697098870648im; … ; 0.010427782676351145 + 0.019545221548707338im 0.018289640270919894 - 0.020640115516293786im … -0.018206978901447606 - 0.011187797693377157im -0.035431924623698915 + 0.00285379859838887im; -0.0013432426243679893 + 0.007029744691264099im -0.026875871501060765 - 0.042126427105913064im … -0.003664842593272739 + 0.029237830320079802im -0.0280879312611718 + 0.028324033459306695im;;; -0.049008478214198306 + 0.0049520723696984195im -0.07397448740229487 + 0.04364452583450167im … -0.023867343822059697 + 0.0356685634290381im -0.004103392594509369 + 0.05607184827804187im; -0.025533272552012307 + 0.048107267453172994im -0.01840799437590613 + 0.055727848677929084im … -0.0051326594044773174 + 0.13653183194728113im 0.08926806238053389 + 0.12198602956818311im; … ; 0.035860968330166096 - 0.03146128769786379im -0.0163206059979183 - 0.07163385833191444im … -0.02594153620259568 + 6.797799238245084e-5im -0.0025111682057372686 + 0.017633954426642326im; -0.018382627786093113 - 0.08915662225558754im -0.1039630176920744 - 0.049945465395783345im … 0.0027238075082946928 + 0.015174813023956412im 0.01856505569361271 - 0.006265661146810368im;;; … ;;; -0.004967650721664321 + 0.0019656669289777814im 0.06501489366275215 + 0.08356810695004663im … 0.04936218204257295 + 0.035061752075872116im 0.10017324165512498 - 0.0770946651473554im; 0.009833076074863584 + 0.042079760419114036im 0.09273336723178549 + 0.01455896837126871im … 0.06221148522772975 - 0.05145159338249339im -0.011762261941433538 - 0.08096960631738848im; … ; 0.14360188023685105 + 0.013992655611617725im -0.001656968992602044 + 0.005381472404571069im … -0.006589355231145162 + 0.09711613574866393im 0.13463855949807363 + 0.1580912093967345im; 0.035949942192604015 - 0.016744270865171933im -0.002719540735968525 + 0.09166998273959442im … -0.01497917980844528 + 0.03521948707983341im 0.12521784356912966 + 0.03105956295775479im;;; 0.054800660098180395 + 0.09443356452334553im 0.10843002025354717 + 0.016037365092304114im … 0.06328632925395462 - 0.05122414591333038im -0.014114170258610646 - 0.022326806324901312im; 0.10095199864310415 + 0.030160799383067132im 0.05251230504087672 - 0.0413135620560532im … -0.024736863738037226 - 0.0862205291685635im -0.03905131003790077 + 0.015995003855369068im; … ; -0.015748137406740685 + 0.019485485208940286im -0.008170531921976087 + 0.13744505478660013im … 0.05480539297314917 + 0.08764326902300448im 0.12300390739875938 + 0.016646453193509464im; -0.006786353346125066 + 0.14706738100881783im 0.1189275308306511 + 0.13738569261221373im … 0.03626688738481178 + 0.031150706932024475im 0.016416349100022588 + 0.003961345673242737im;;; 0.05797434483687018 + 0.02704506641891892im -0.027911037238009903 + 0.0281220567020286im … -0.024505489505366365 - 0.04306505041147945im -0.036438578069073344 + 0.024272050002827596im; 0.029556136455066086 - 0.009928077764586589im -0.013114881547004284 + 0.045181274358755755im … -0.055689856287879425 + 0.010100995009476678im 0.041368209979277586 + 0.0389046864588586im; … ; -0.01534648849756115 + 0.12529344193227163im 0.088690146547201 + 0.10970615099104607im … 0.06532135828627665 + 0.009203123508811157im 0.001729073953317825 - 0.010044843385083053im; 0.079705084272116 + 0.11067456589592017im 0.07618595639204478 + 0.007747239518220719im … 0.01781001922869751 - 0.016054044062511097im -0.014190868485627995 + 0.07275275458489211im],)]), 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307])], 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307]), 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 = [-0.010119914910357351 + 0.022458660697552875im -0.023496905100015418 + 0.04922648141092448im … 0.021527505493765944 + 0.06670861306885646im 0.015290618408229192 + 0.033903929718294146im; -0.015324970009216114 + 0.056993547195554134im 0.007038665330044162 + 0.052437203198419574im … 0.025988671971323346 + 0.0332910956576401im -0.011294520914219194 + 0.03482249940501595im; … ; 0.03329310151933774 + 0.06379094711050612im 0.04750190895159996 + 0.009917709795636068im … -0.011384633951911189 + 0.0026308963906521475im -0.01936248523105088 + 0.03235930843805243im; 0.04342248777441032 + 0.017506596816536858im -0.014756399799014587 - 0.0012069781914211255im … -0.013980569539016037 + 0.06220992801623025im 0.026430350469963854 + 0.06215531316195527im;;; -0.013489068320990588 + 0.04293184217520164im -0.041491825774985794 + 0.015690567820618707im … -0.013028287681471537 + 0.027675874230898616im -0.06422493928439539 + 0.09942549308231088im; 0.08111079629668513 + 0.13169099333514034im -0.012189236420400418 + 0.037791948296484024im … -0.06824988359737871 + 0.09082480279304im 6.925629187568699e-5 + 0.19764697098870648im; … ; 0.010427782676351145 + 0.019545221548707338im 0.018289640270919894 - 0.020640115516293786im … -0.018206978901447606 - 0.011187797693377157im -0.035431924623698915 + 0.00285379859838887im; -0.0013432426243679893 + 0.007029744691264099im -0.026875871501060765 - 0.042126427105913064im … -0.003664842593272739 + 0.029237830320079802im -0.0280879312611718 + 0.028324033459306695im;;; -0.049008478214198306 + 0.0049520723696984195im -0.07397448740229487 + 0.04364452583450167im … -0.023867343822059697 + 0.0356685634290381im -0.004103392594509369 + 0.05607184827804187im; -0.025533272552012307 + 0.048107267453172994im -0.01840799437590613 + 0.055727848677929084im … -0.0051326594044773174 + 0.13653183194728113im 0.08926806238053389 + 0.12198602956818311im; … ; 0.035860968330166096 - 0.03146128769786379im -0.0163206059979183 - 0.07163385833191444im … -0.02594153620259568 + 6.797799238245084e-5im -0.0025111682057372686 + 0.017633954426642326im; -0.018382627786093113 - 0.08915662225558754im -0.1039630176920744 - 0.049945465395783345im … 0.0027238075082946928 + 0.015174813023956412im 0.01856505569361271 - 0.006265661146810368im;;; … ;;; -0.004967650721664321 + 0.0019656669289777814im 0.06501489366275215 + 0.08356810695004663im … 0.04936218204257295 + 0.035061752075872116im 0.10017324165512498 - 0.0770946651473554im; 0.009833076074863584 + 0.042079760419114036im 0.09273336723178549 + 0.01455896837126871im … 0.06221148522772975 - 0.05145159338249339im -0.011762261941433538 - 0.08096960631738848im; … ; 0.14360188023685105 + 0.013992655611617725im -0.001656968992602044 + 0.005381472404571069im … -0.006589355231145162 + 0.09711613574866393im 0.13463855949807363 + 0.1580912093967345im; 0.035949942192604015 - 0.016744270865171933im -0.002719540735968525 + 0.09166998273959442im … -0.01497917980844528 + 0.03521948707983341im 0.12521784356912966 + 0.03105956295775479im;;; 0.054800660098180395 + 0.09443356452334553im 0.10843002025354717 + 0.016037365092304114im … 0.06328632925395462 - 0.05122414591333038im -0.014114170258610646 - 0.022326806324901312im; 0.10095199864310415 + 0.030160799383067132im 0.05251230504087672 - 0.0413135620560532im … -0.024736863738037226 - 0.0862205291685635im -0.03905131003790077 + 0.015995003855369068im; … ; -0.015748137406740685 + 0.019485485208940286im -0.008170531921976087 + 0.13744505478660013im … 0.05480539297314917 + 0.08764326902300448im 0.12300390739875938 + 0.016646453193509464im; -0.006786353346125066 + 0.14706738100881783im 0.1189275308306511 + 0.13738569261221373im … 0.03626688738481178 + 0.031150706932024475im 0.016416349100022588 + 0.003961345673242737im;;; 0.05797434483687018 + 0.02704506641891892im -0.027911037238009903 + 0.0281220567020286im … -0.024505489505366365 - 0.04306505041147945im -0.036438578069073344 + 0.024272050002827596im; 0.029556136455066086 - 0.009928077764586589im -0.013114881547004284 + 0.045181274358755755im … -0.055689856287879425 + 0.010100995009476678im 0.041368209979277586 + 0.0389046864588586im; … ; -0.01534648849756115 + 0.12529344193227163im 0.088690146547201 + 0.10970615099104607im … 0.06532135828627665 + 0.009203123508811157im 0.001729073953317825 - 0.010044843385083053im; 0.079705084272116 + 0.11067456589592017im 0.07618595639204478 + 0.007747239518220719im … 0.01781001922869751 - 0.016054044062511097im -0.014190868485627995 + 0.07275275458489211im],)]), 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307])], 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307]), 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 = [-0.010119914910357351 + 0.022458660697552875im -0.023496905100015418 + 0.04922648141092448im … 0.021527505493765944 + 0.06670861306885646im 0.015290618408229192 + 0.033903929718294146im; -0.015324970009216114 + 0.056993547195554134im 0.007038665330044162 + 0.052437203198419574im … 0.025988671971323346 + 0.0332910956576401im -0.011294520914219194 + 0.03482249940501595im; … ; 0.03329310151933774 + 0.06379094711050612im 0.04750190895159996 + 0.009917709795636068im … -0.011384633951911189 + 0.0026308963906521475im -0.01936248523105088 + 0.03235930843805243im; 0.04342248777441032 + 0.017506596816536858im -0.014756399799014587 - 0.0012069781914211255im … -0.013980569539016037 + 0.06220992801623025im 0.026430350469963854 + 0.06215531316195527im;;; -0.013489068320990588 + 0.04293184217520164im -0.041491825774985794 + 0.015690567820618707im … -0.013028287681471537 + 0.027675874230898616im -0.06422493928439539 + 0.09942549308231088im; 0.08111079629668513 + 0.13169099333514034im -0.012189236420400418 + 0.037791948296484024im … -0.06824988359737871 + 0.09082480279304im 6.925629187568699e-5 + 0.19764697098870648im; … ; 0.010427782676351145 + 0.019545221548707338im 0.018289640270919894 - 0.020640115516293786im … -0.018206978901447606 - 0.011187797693377157im -0.035431924623698915 + 0.00285379859838887im; -0.0013432426243679893 + 0.007029744691264099im -0.026875871501060765 - 0.042126427105913064im … -0.003664842593272739 + 0.029237830320079802im -0.0280879312611718 + 0.028324033459306695im;;; -0.049008478214198306 + 0.0049520723696984195im -0.07397448740229487 + 0.04364452583450167im … -0.023867343822059697 + 0.0356685634290381im -0.004103392594509369 + 0.05607184827804187im; -0.025533272552012307 + 0.048107267453172994im -0.01840799437590613 + 0.055727848677929084im … -0.0051326594044773174 + 0.13653183194728113im 0.08926806238053389 + 0.12198602956818311im; … ; 0.035860968330166096 - 0.03146128769786379im -0.0163206059979183 - 0.07163385833191444im … -0.02594153620259568 + 6.797799238245084e-5im -0.0025111682057372686 + 0.017633954426642326im; -0.018382627786093113 - 0.08915662225558754im -0.1039630176920744 - 0.049945465395783345im … 0.0027238075082946928 + 0.015174813023956412im 0.01856505569361271 - 0.006265661146810368im;;; … ;;; -0.004967650721664321 + 0.0019656669289777814im 0.06501489366275215 + 0.08356810695004663im … 0.04936218204257295 + 0.035061752075872116im 0.10017324165512498 - 0.0770946651473554im; 0.009833076074863584 + 0.042079760419114036im 0.09273336723178549 + 0.01455896837126871im … 0.06221148522772975 - 0.05145159338249339im -0.011762261941433538 - 0.08096960631738848im; … ; 0.14360188023685105 + 0.013992655611617725im -0.001656968992602044 + 0.005381472404571069im … -0.006589355231145162 + 0.09711613574866393im 0.13463855949807363 + 0.1580912093967345im; 0.035949942192604015 - 0.016744270865171933im -0.002719540735968525 + 0.09166998273959442im … -0.01497917980844528 + 0.03521948707983341im 0.12521784356912966 + 0.03105956295775479im;;; 0.054800660098180395 + 0.09443356452334553im 0.10843002025354717 + 0.016037365092304114im … 0.06328632925395462 - 0.05122414591333038im -0.014114170258610646 - 0.022326806324901312im; 0.10095199864310415 + 0.030160799383067132im 0.05251230504087672 - 0.0413135620560532im … -0.024736863738037226 - 0.0862205291685635im -0.03905131003790077 + 0.015995003855369068im; … ; -0.015748137406740685 + 0.019485485208940286im -0.008170531921976087 + 0.13744505478660013im … 0.05480539297314917 + 0.08764326902300448im 0.12300390739875938 + 0.016646453193509464im; -0.006786353346125066 + 0.14706738100881783im 0.1189275308306511 + 0.13738569261221373im … 0.03626688738481178 + 0.031150706932024475im 0.016416349100022588 + 0.003961345673242737im;;; 0.05797434483687018 + 0.02704506641891892im -0.027911037238009903 + 0.0281220567020286im … -0.024505489505366365 - 0.04306505041147945im -0.036438578069073344 + 0.024272050002827596im; 0.029556136455066086 - 0.009928077764586589im -0.013114881547004284 + 0.045181274358755755im … -0.055689856287879425 + 0.010100995009476678im 0.041368209979277586 + 0.0389046864588586im; … ; -0.01534648849756115 + 0.12529344193227163im 0.088690146547201 + 0.10970615099104607im … 0.06532135828627665 + 0.009203123508811157im 0.001729073953317825 - 0.010044843385083053im; 0.079705084272116 + 0.11067456589592017im 0.07618595639204478 + 0.007747239518220719im … 0.01781001922869751 - 0.016054044062511097im -0.014190868485627995 + 0.07275275458489211im],)]), 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307])], 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), [-12.247569668723079 -11.100308396741339 … -8.289845772411539 -11.100308396741399; -11.10030839674134 -9.130057825946887 … -9.130057795895596 -11.100308356758363; … ; -8.289845772411539 -9.130057795895596 … -4.14958992164253 -6.287956198198429; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576414;;; -11.10030839674134 -9.130057825946885 … -9.130057795895597 -11.100308356758363; -9.130057825946889 -6.903159481981368 … -9.13005782729657 -10.053883826551152; … ; -9.130057795895596 -9.13005782729657 … -5.294353669213591 -7.547399206520745; -11.100308356758363 -10.053883826551152 … -7.547399206520746 -10.053883826551257;;; -8.289845772411837 -6.307621931515963 … -8.289845781010792 -9.111848193525084; -6.307621931515965 -4.516655665815077 … -7.547399237610577 -7.547399206520977; … ; -8.28984578101079 -7.547399237610575 … -5.76896908358041 -7.547399237610648; -9.111848193525084 -7.547399206520977 … -7.547399237610649 -9.111848224926321;;; … ;;; -5.301031718249037 -6.307621955788171 … -2.549703573275395 -3.849582179387117; -6.307621955788171 -6.903159495208197 … -3.329060698545601 -4.87841935862991; … ; -2.5497035732753948 -3.3290606985456015 … -1.2567984709020232 -1.8141947460405143; -3.8495821793871174 -4.878419358629912 … -1.8141947460405143 -2.7147673353219863;;; -8.28984577241154 -9.130057795895594 … -4.149589921642532 -6.287956198198428; -9.130057795895597 -9.130057827296566 … -5.29435366921359 -7.547399206520744; … ; -4.149589921642532 -5.29435366921359 … -1.9094492399147491 -2.8946123678516082; -6.287956198198429 -7.547399206520743 … -2.894612367851608 -4.485542759371246;;; -11.100308396741399 -11.100308356758363 … -6.2879561981984295 -9.111848223576413; -11.100308356758363 -10.05388382655115 … -7.547399206520747 -10.053883826551257; … ; -6.287956198198428 -7.547399206520747 … -2.8946123678516074 -4.485542759371245; -9.111848223576414 -10.053883826551257 … -4.485542759371246 -6.871104500134307]), 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 = [-0.010119914910357351 + 0.022458660697552875im -0.023496905100015418 + 0.04922648141092448im … 0.021527505493765944 + 0.06670861306885646im 0.015290618408229192 + 0.033903929718294146im; -0.015324970009216114 + 0.056993547195554134im 0.007038665330044162 + 0.052437203198419574im … 0.025988671971323346 + 0.0332910956576401im -0.011294520914219194 + 0.03482249940501595im; … ; 0.03329310151933774 + 0.06379094711050612im 0.04750190895159996 + 0.009917709795636068im … -0.011384633951911189 + 0.0026308963906521475im -0.01936248523105088 + 0.03235930843805243im; 0.04342248777441032 + 0.017506596816536858im -0.014756399799014587 - 0.0012069781914211255im … -0.013980569539016037 + 0.06220992801623025im 0.026430350469963854 + 0.06215531316195527im;;; -0.013489068320990588 + 0.04293184217520164im -0.041491825774985794 + 0.015690567820618707im … -0.013028287681471537 + 0.027675874230898616im -0.06422493928439539 + 0.09942549308231088im; 0.08111079629668513 + 0.13169099333514034im -0.012189236420400418 + 0.037791948296484024im … -0.06824988359737871 + 0.09082480279304im 6.925629187568699e-5 + 0.19764697098870648im; … ; 0.010427782676351145 + 0.019545221548707338im 0.018289640270919894 - 0.020640115516293786im … -0.018206978901447606 - 0.011187797693377157im -0.035431924623698915 + 0.00285379859838887im; -0.0013432426243679893 + 0.007029744691264099im -0.026875871501060765 - 0.042126427105913064im … -0.003664842593272739 + 0.029237830320079802im -0.0280879312611718 + 0.028324033459306695im;;; -0.049008478214198306 + 0.0049520723696984195im -0.07397448740229487 + 0.04364452583450167im … -0.023867343822059697 + 0.0356685634290381im -0.004103392594509369 + 0.05607184827804187im; -0.025533272552012307 + 0.048107267453172994im -0.01840799437590613 + 0.055727848677929084im … -0.0051326594044773174 + 0.13653183194728113im 0.08926806238053389 + 0.12198602956818311im; … ; 0.035860968330166096 - 0.03146128769786379im -0.0163206059979183 - 0.07163385833191444im … -0.02594153620259568 + 6.797799238245084e-5im -0.0025111682057372686 + 0.017633954426642326im; -0.018382627786093113 - 0.08915662225558754im -0.1039630176920744 - 0.049945465395783345im … 0.0027238075082946928 + 0.015174813023956412im 0.01856505569361271 - 0.006265661146810368im;;; … ;;; -0.004967650721664321 + 0.0019656669289777814im 0.06501489366275215 + 0.08356810695004663im … 0.04936218204257295 + 0.035061752075872116im 0.10017324165512498 - 0.0770946651473554im; 0.009833076074863584 + 0.042079760419114036im 0.09273336723178549 + 0.01455896837126871im … 0.06221148522772975 - 0.05145159338249339im -0.011762261941433538 - 0.08096960631738848im; … ; 0.14360188023685105 + 0.013992655611617725im -0.001656968992602044 + 0.005381472404571069im … -0.006589355231145162 + 0.09711613574866393im 0.13463855949807363 + 0.1580912093967345im; 0.035949942192604015 - 0.016744270865171933im -0.002719540735968525 + 0.09166998273959442im … -0.01497917980844528 + 0.03521948707983341im 0.12521784356912966 + 0.03105956295775479im;;; 0.054800660098180395 + 0.09443356452334553im 0.10843002025354717 + 0.016037365092304114im … 0.06328632925395462 - 0.05122414591333038im -0.014114170258610646 - 0.022326806324901312im; 0.10095199864310415 + 0.030160799383067132im 0.05251230504087672 - 0.0413135620560532im … -0.024736863738037226 - 0.0862205291685635im -0.03905131003790077 + 0.015995003855369068im; … ; -0.015748137406740685 + 0.019485485208940286im -0.008170531921976087 + 0.13744505478660013im … 0.05480539297314917 + 0.08764326902300448im 0.12300390739875938 + 0.016646453193509464im; -0.006786353346125066 + 0.14706738100881783im 0.1189275308306511 + 0.13738569261221373im … 0.03626688738481178 + 0.031150706932024475im 0.016416349100022588 + 0.003961345673242737im;;; 0.05797434483687018 + 0.02704506641891892im -0.027911037238009903 + 0.0281220567020286im … -0.024505489505366365 - 0.04306505041147945im -0.036438578069073344 + 0.024272050002827596im; 0.029556136455066086 - 0.009928077764586589im -0.013114881547004284 + 0.045181274358755755im … -0.055689856287879425 + 0.010100995009476678im 0.041368209979277586 + 0.0389046864588586im; … ; -0.01534648849756115 + 0.12529344193227163im 0.088690146547201 + 0.10970615099104607im … 0.06532135828627665 + 0.009203123508811157im 0.001729073953317825 - 0.010044843385083053im; 0.079705084272116 + 0.11067456589592017im 0.07618595639204478 + 0.007747239518220719im … 0.01781001922869751 - 0.016054044062511097im -0.014190868485627995 + 0.07275275458489211im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488505), converged = true, ρ = [7.589784542879892e-5 0.0011262712728405382 … 0.00669703755010533 0.0011262712728405484; 0.0011262712728405517 0.005274334457392527 … 0.005274334457392563 0.0011262712728405584; … ; 0.006697037550105337 0.005274334457392551 … 0.02324475419110895 0.012258986825277695; 0.0011262712728405551 0.00112627127284055 … 0.012258986825277703 0.0037700086299084492;;; 0.0011262712728405367 0.0052743344573925235 … 0.005274334457392558 0.0011262712728405454; 0.005274334457392537 0.014620065304779663 … 0.005274334457392563 0.002588080874860838; … ; 0.005274334457392568 0.005274334457392551 … 0.01810768664619383 0.008922003044776609; 0.0011262712728405543 0.002588080874860835 … 0.008922003044776618 0.0025880808748608517;;; 0.006697037550105286 0.01641210910166135 … 0.006697037550105322 0.0037700086299084154; 0.01641210910166136 0.0312778393160469 … 0.008922003044776593 0.008922003044776583; … ; 0.006697037550105327 0.008922003044776583 … 0.016476756359499647 0.008922003044776609; 0.003770008629908419 0.008922003044776574 … 0.008922003044776618 0.0037700086299084423;;; … ;;; 0.019853839853465095 0.016412109101661364 … 0.037156673635745104 0.02719080068665067; 0.01641210910166138 0.014620065304779682 … 0.0323012721265245 0.02232210093178276; … ; 0.03715667363574511 0.03230127212652449 … 0.04629698070149283 0.042636582731504294; 0.027190800686650675 0.02232210093178275 … 0.0426365827315043 0.03477222914206905;;; 0.006697037550105296 0.005274334457392529 … 0.023244754191108927 0.012258986825277662; 0.005274334457392541 0.005274334457392532 … 0.018107686646193798 0.008922003044776597; … ; 0.023244754191108927 0.018107686646193787 … 0.04037111033563583 0.031491603811448415; 0.012258986825277665 0.008922003044776585 … 0.031491603811448415 0.020047163432784235;;; 0.0011262712728405397 0.0011262712728405387 … 0.012258986825277684 0.0037700086299084267; 0.0011262712728405517 0.002588080874860825 … 0.008922003044776604 0.0025880808748608426; … ; 0.012258986825277691 0.008922003044776593 … 0.03149160381144843 0.02004716343278424; 0.003770008629908435 0.002588080874860839 … 0.02004716343278425 0.008952603496792205;;;;], eigenvalues = [[-0.17836835654027577, 0.26249194499015244, 0.2624919449901526, 0.262491944990153, 0.3546921481670305, 0.3546921481670312, 0.35469214816839073], [-0.12755037618019763, 0.06475320594588165, 0.2254516651729681, 0.22545166517296836, 0.32197764961058495, 0.3892227690842642, 0.38922276908426434], [-0.10818729216609647, 0.07755003473314896, 0.17278328011371022, 0.17278328011371064, 0.2843518536194827, 0.3305476484328713, 0.526723242638253], [-0.057773253745487356, 0.012724782204401966, 0.09766073750064835, 0.18417825332867888, 0.31522841795958123, 0.4720312184067105, 0.4979135177069188]], 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 = 0.27342189930481786, n_iter = 10, ψ = Matrix{ComplexF64}[[0.02545158671385929 + 0.9492396451688049im -1.6389512548894028e-13 - 7.82808455933234e-14im … 1.1996229848341215e-13 - 4.742304395512981e-12im -3.4798089698749894e-8 - 2.9449503551326045e-7im; 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