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#994"{DFTK.var"#anderson#993#995"{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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426])], 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426]), 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 = [-0.10383002229092 - 0.05429160761851671im -0.09164014679015106 + 0.02231349747871339im … -0.019925396634780265 + 0.01579031460417383im -0.012424421936915259 - 0.07109525000205744im; -0.08269943408885039 + 0.009320243215593722im -0.03661508931854755 + 0.0016473894815775374im … -0.01649617205749053 - 0.03775359789731908im -0.06536137528531583 - 0.04292966076012668im; … ; 0.015723571692439407 - 0.009507134661042676im -0.04589733456766559 - 0.0472840548977375im … -0.06650136742508941 - 0.05689019278148727im -0.0460226394152556 + 0.015303276663899402im; -0.035567916010392026 - 0.07423405903470626im -0.09854369298845425 - 0.01005338433283207im … -0.07039314668756419 + 0.0027637490165588344im 0.008407904933294817 - 0.002099411375673034im;;; -0.08207912261716652 + 0.021755202149988433im -0.04531009021007514 + 0.0014785995847730656im … -0.09674881866892829 + 0.002046491397880608im -0.0982019815705904 - 0.00648743575599595im; -0.0957221909297212 - 0.028193417540754544im -0.044836188134293437 - 0.033826259479616816im … -0.05259640953104047 - 0.03380038450691708im -0.09684212227117373 - 0.04985777531951867im; … ; -0.09079543685003688 - 0.027749890522623114im -0.09633373593489879 + 0.037299643139751im … -0.055123008505858176 + 0.005151206483966414im -0.050928707566923075 - 0.02117771964978899im; -0.11037554245500882 + 0.0005617228255487051im -0.05605719772466103 + 0.0654269860807705im … -0.07744550446977982 - 0.008378038601959174im -0.11347842212500756 - 0.030706391208598728im;;; -0.11784757918239287 - 0.028115743377208922im -0.12140211025120734 - 0.009013695965182388im … -0.0736039920214293 + 0.01574784562134348im -0.08142697054452595 + 0.007211624284653141im; -0.1440689172900488 + 0.012804185771418949im -0.10525819669128927 + 0.007059104343042803im … -0.09182606821234629 - 0.052397248049650534im -0.1600105154255968 - 0.035194050723538234im; … ; -0.08009541484803785 + 0.05267152322377013im -0.02808802396701369 + 0.0470988123681635im … -0.06012448690259957 - 0.003931318465429209im -0.09857842326623109 + 0.011038481512117053im; -0.05957505597311618 + 0.0261815183612921im -0.05348945077021188 - 0.012457807073660745im … -0.08901574703138626 + 0.017321198086607086im -0.09591130090418332 + 0.047361185849079515im;;; … ;;; -0.030593871010736975 + 0.020664284621680525im -0.024259117883718387 - 0.012836535526859857im … 0.09656486322722173 - 0.08724294557106638im -0.05445228059471877 - 0.037372319742530434im; 0.07064128013074171 + 0.014254498349704152im 0.0012148420441365285 - 0.02687513608362653im … -0.02656985472314459 - 0.027908463205238945im 0.019493232805752686 + 0.09732951236001369im; … ; 0.004444968235410447 - 0.047968754301215485im -0.006901741024579539 - 0.06953996971477734im … -0.044328856888227505 - 0.034559195236325266im 0.01048795181269698 - 0.016973660623557593im; -0.02708205930698608 - 0.06919097851311408im -0.05140383089748283 - 0.06956415881309394im … 0.0852157340672909 + 0.03312606867097521im 0.04387780977305239 - 0.07444482064757776im;;; 0.021056411318906135 + 0.010455954535283293im -0.06184170313292481 - 0.02937251547357616im … -0.06018675813007078 - 0.06237932114395576im -0.046370135084410694 + 0.07985182738923627im; -0.0200260980430182 - 0.05772731079033022im -0.07846135864573456 + 0.021275290483710196im … 0.012275840192694489 + 0.1240445611239013im 0.13136291511137638 + 0.04301081665116302im; … ; -0.04011673067118275 - 0.0764345691812227im -0.057488402550857645 - 0.05540950004488313im … 0.11533517234510236 + 0.026762592533734694im 0.06563735203957324 - 0.10827697533697517im; -0.06694707033103481 - 0.031362600145492726im -0.07486782890463324 - 0.042050712755794674im … 0.12960370324464926 - 0.11956102164465071im -0.0579173378670323 - 0.10946462891818647im;;; -0.03398956221551568 - 0.0671130997854095im -0.10136229981629064 - 0.019888255141039757im … -0.04741865272378538 + 0.05543038637694716im 0.08023938199482061 + 0.03505151965028762im; -0.11546817229197284 - 0.01433602898121042im -0.06522799079320135 + 0.06911416226050292im … 0.11023766195847531 + 0.036359664738665295im 0.02409716163371778 - 0.09665760384339724im; … ; -0.04728021038629651 - 0.005112076644332952im -0.025516384264508488 - 0.020719353994233393im … 0.1072224087405771 - 0.12540795995274928im -0.05770669616091737 - 0.09398097670738634im; 0.010699745689077153 - 0.0064953827071768215im -0.07394589415123962 - 0.04336864088788936im … -0.0441306159892443 - 0.11783986223457776im -0.06384409002882166 - 0.009905695683841443im],)]), 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426])], 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426]), 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 = [-0.10383002229092 - 0.05429160761851671im -0.09164014679015106 + 0.02231349747871339im … -0.019925396634780265 + 0.01579031460417383im -0.012424421936915259 - 0.07109525000205744im; -0.08269943408885039 + 0.009320243215593722im -0.03661508931854755 + 0.0016473894815775374im … -0.01649617205749053 - 0.03775359789731908im -0.06536137528531583 - 0.04292966076012668im; … ; 0.015723571692439407 - 0.009507134661042676im -0.04589733456766559 - 0.0472840548977375im … -0.06650136742508941 - 0.05689019278148727im -0.0460226394152556 + 0.015303276663899402im; -0.035567916010392026 - 0.07423405903470626im -0.09854369298845425 - 0.01005338433283207im … -0.07039314668756419 + 0.0027637490165588344im 0.008407904933294817 - 0.002099411375673034im;;; -0.08207912261716652 + 0.021755202149988433im -0.04531009021007514 + 0.0014785995847730656im … -0.09674881866892829 + 0.002046491397880608im -0.0982019815705904 - 0.00648743575599595im; -0.0957221909297212 - 0.028193417540754544im -0.044836188134293437 - 0.033826259479616816im … -0.05259640953104047 - 0.03380038450691708im -0.09684212227117373 - 0.04985777531951867im; … ; -0.09079543685003688 - 0.027749890522623114im -0.09633373593489879 + 0.037299643139751im … -0.055123008505858176 + 0.005151206483966414im -0.050928707566923075 - 0.02117771964978899im; -0.11037554245500882 + 0.0005617228255487051im -0.05605719772466103 + 0.0654269860807705im … -0.07744550446977982 - 0.008378038601959174im -0.11347842212500756 - 0.030706391208598728im;;; -0.11784757918239287 - 0.028115743377208922im -0.12140211025120734 - 0.009013695965182388im … -0.0736039920214293 + 0.01574784562134348im -0.08142697054452595 + 0.007211624284653141im; -0.1440689172900488 + 0.012804185771418949im -0.10525819669128927 + 0.007059104343042803im … -0.09182606821234629 - 0.052397248049650534im -0.1600105154255968 - 0.035194050723538234im; … ; -0.08009541484803785 + 0.05267152322377013im -0.02808802396701369 + 0.0470988123681635im … -0.06012448690259957 - 0.003931318465429209im -0.09857842326623109 + 0.011038481512117053im; -0.05957505597311618 + 0.0261815183612921im -0.05348945077021188 - 0.012457807073660745im … -0.08901574703138626 + 0.017321198086607086im -0.09591130090418332 + 0.047361185849079515im;;; … ;;; -0.030593871010736975 + 0.020664284621680525im -0.024259117883718387 - 0.012836535526859857im … 0.09656486322722173 - 0.08724294557106638im -0.05445228059471877 - 0.037372319742530434im; 0.07064128013074171 + 0.014254498349704152im 0.0012148420441365285 - 0.02687513608362653im … -0.02656985472314459 - 0.027908463205238945im 0.019493232805752686 + 0.09732951236001369im; … ; 0.004444968235410447 - 0.047968754301215485im -0.006901741024579539 - 0.06953996971477734im … -0.044328856888227505 - 0.034559195236325266im 0.01048795181269698 - 0.016973660623557593im; -0.02708205930698608 - 0.06919097851311408im -0.05140383089748283 - 0.06956415881309394im … 0.0852157340672909 + 0.03312606867097521im 0.04387780977305239 - 0.07444482064757776im;;; 0.021056411318906135 + 0.010455954535283293im -0.06184170313292481 - 0.02937251547357616im … -0.06018675813007078 - 0.06237932114395576im -0.046370135084410694 + 0.07985182738923627im; -0.0200260980430182 - 0.05772731079033022im -0.07846135864573456 + 0.021275290483710196im … 0.012275840192694489 + 0.1240445611239013im 0.13136291511137638 + 0.04301081665116302im; … ; -0.04011673067118275 - 0.0764345691812227im -0.057488402550857645 - 0.05540950004488313im … 0.11533517234510236 + 0.026762592533734694im 0.06563735203957324 - 0.10827697533697517im; -0.06694707033103481 - 0.031362600145492726im -0.07486782890463324 - 0.042050712755794674im … 0.12960370324464926 - 0.11956102164465071im -0.0579173378670323 - 0.10946462891818647im;;; -0.03398956221551568 - 0.0671130997854095im -0.10136229981629064 - 0.019888255141039757im … -0.04741865272378538 + 0.05543038637694716im 0.08023938199482061 + 0.03505151965028762im; -0.11546817229197284 - 0.01433602898121042im -0.06522799079320135 + 0.06911416226050292im … 0.11023766195847531 + 0.036359664738665295im 0.02409716163371778 - 0.09665760384339724im; … ; -0.04728021038629651 - 0.005112076644332952im -0.025516384264508488 - 0.020719353994233393im … 0.1072224087405771 - 0.12540795995274928im -0.05770669616091737 - 0.09398097670738634im; 0.010699745689077153 - 0.0064953827071768215im -0.07394589415123962 - 0.04336864088788936im … -0.0441306159892443 - 0.11783986223457776im -0.06384409002882166 - 0.009905695683841443im],)]), 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426])], 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426]), 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 = [-0.10383002229092 - 0.05429160761851671im -0.09164014679015106 + 0.02231349747871339im … -0.019925396634780265 + 0.01579031460417383im -0.012424421936915259 - 0.07109525000205744im; -0.08269943408885039 + 0.009320243215593722im -0.03661508931854755 + 0.0016473894815775374im … -0.01649617205749053 - 0.03775359789731908im -0.06536137528531583 - 0.04292966076012668im; … ; 0.015723571692439407 - 0.009507134661042676im -0.04589733456766559 - 0.0472840548977375im … -0.06650136742508941 - 0.05689019278148727im -0.0460226394152556 + 0.015303276663899402im; -0.035567916010392026 - 0.07423405903470626im -0.09854369298845425 - 0.01005338433283207im … -0.07039314668756419 + 0.0027637490165588344im 0.008407904933294817 - 0.002099411375673034im;;; -0.08207912261716652 + 0.021755202149988433im -0.04531009021007514 + 0.0014785995847730656im … -0.09674881866892829 + 0.002046491397880608im -0.0982019815705904 - 0.00648743575599595im; -0.0957221909297212 - 0.028193417540754544im -0.044836188134293437 - 0.033826259479616816im … -0.05259640953104047 - 0.03380038450691708im -0.09684212227117373 - 0.04985777531951867im; … ; -0.09079543685003688 - 0.027749890522623114im -0.09633373593489879 + 0.037299643139751im … -0.055123008505858176 + 0.005151206483966414im -0.050928707566923075 - 0.02117771964978899im; -0.11037554245500882 + 0.0005617228255487051im -0.05605719772466103 + 0.0654269860807705im … -0.07744550446977982 - 0.008378038601959174im -0.11347842212500756 - 0.030706391208598728im;;; -0.11784757918239287 - 0.028115743377208922im -0.12140211025120734 - 0.009013695965182388im … -0.0736039920214293 + 0.01574784562134348im -0.08142697054452595 + 0.007211624284653141im; -0.1440689172900488 + 0.012804185771418949im -0.10525819669128927 + 0.007059104343042803im … -0.09182606821234629 - 0.052397248049650534im -0.1600105154255968 - 0.035194050723538234im; … ; -0.08009541484803785 + 0.05267152322377013im -0.02808802396701369 + 0.0470988123681635im … -0.06012448690259957 - 0.003931318465429209im -0.09857842326623109 + 0.011038481512117053im; -0.05957505597311618 + 0.0261815183612921im -0.05348945077021188 - 0.012457807073660745im … -0.08901574703138626 + 0.017321198086607086im -0.09591130090418332 + 0.047361185849079515im;;; … ;;; -0.030593871010736975 + 0.020664284621680525im -0.024259117883718387 - 0.012836535526859857im … 0.09656486322722173 - 0.08724294557106638im -0.05445228059471877 - 0.037372319742530434im; 0.07064128013074171 + 0.014254498349704152im 0.0012148420441365285 - 0.02687513608362653im … -0.02656985472314459 - 0.027908463205238945im 0.019493232805752686 + 0.09732951236001369im; … ; 0.004444968235410447 - 0.047968754301215485im -0.006901741024579539 - 0.06953996971477734im … -0.044328856888227505 - 0.034559195236325266im 0.01048795181269698 - 0.016973660623557593im; -0.02708205930698608 - 0.06919097851311408im -0.05140383089748283 - 0.06956415881309394im … 0.0852157340672909 + 0.03312606867097521im 0.04387780977305239 - 0.07444482064757776im;;; 0.021056411318906135 + 0.010455954535283293im -0.06184170313292481 - 0.02937251547357616im … -0.06018675813007078 - 0.06237932114395576im -0.046370135084410694 + 0.07985182738923627im; -0.0200260980430182 - 0.05772731079033022im -0.07846135864573456 + 0.021275290483710196im … 0.012275840192694489 + 0.1240445611239013im 0.13136291511137638 + 0.04301081665116302im; … ; -0.04011673067118275 - 0.0764345691812227im -0.057488402550857645 - 0.05540950004488313im … 0.11533517234510236 + 0.026762592533734694im 0.06563735203957324 - 0.10827697533697517im; -0.06694707033103481 - 0.031362600145492726im -0.07486782890463324 - 0.042050712755794674im … 0.12960370324464926 - 0.11956102164465071im -0.0579173378670323 - 0.10946462891818647im;;; -0.03398956221551568 - 0.0671130997854095im -0.10136229981629064 - 0.019888255141039757im … -0.04741865272378538 + 0.05543038637694716im 0.08023938199482061 + 0.03505151965028762im; -0.11546817229197284 - 0.01433602898121042im -0.06522799079320135 + 0.06911416226050292im … 0.11023766195847531 + 0.036359664738665295im 0.02409716163371778 - 0.09665760384339724im; … ; -0.04728021038629651 - 0.005112076644332952im -0.025516384264508488 - 0.020719353994233393im … 0.1072224087405771 - 0.12540795995274928im -0.05770669616091737 - 0.09398097670738634im; 0.010699745689077153 - 0.0064953827071768215im -0.07394589415123962 - 0.04336864088788936im … -0.0441306159892443 - 0.11783986223457776im -0.06384409002882166 - 0.009905695683841443im],)]), 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426])], 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), [-12.247569668721008 -11.10030839674171 … -8.289845772411901 -11.10030839674177; -11.10030839674171 -9.130057825947345 … -9.130057795896052 -11.100308356758733; … ; -8.289845772411901 -9.130057795896052 … -4.149589921642465 -6.287956198198552; -11.100308396741768 -11.100308356758735 … -6.287956198198553 -9.111848223576791;;; -11.100308396741712 -9.130057825947343 … -9.130057795896054 -11.100308356758735; -9.130057825947345 -6.903159481981706 … -9.130057827297026 -10.053883826551612; … ; -9.130057795896052 -9.130057827297026 … -5.294353669213673 -7.547399206521049; -11.100308356758733 -10.053883826551614 … -7.54739920652105 -10.053883826551719;;; -8.289845772412198 -6.307621931516226 … -8.289845781011154 -9.111848193525459; -6.307621931516228 -4.51665566581525 … -7.54739923761088 -7.5473992065212805; … ; -8.289845781011152 -7.547399237610879 … -5.768969083580566 -7.547399237610952; -9.111848193525459 -7.5473992065212805 … -7.547399237610953 -9.111848224926698;;; … ;;; -5.301031718249161 -6.307621955788434 … -2.5497035732752793 -3.8495821793870757; -6.307621955788434 -6.903159495208534 … -3.329060698545552 -4.8784193586299995; … ; -2.549703573275279 -3.329060698545552 … -1.2567984709019508 -1.8141947460403927; -3.849582179387076 -4.878419358630001 … -1.8141947460403927 -2.714767335321859;;; -8.289845772411901 -9.130057795896052 … -4.149589921642467 -6.28795619819855; -9.130057795896054 -9.130057827297025 … -5.294353669213672 -7.547399206521047; … ; -4.149589921642467 -5.294353669213673 … -1.9094492399146064 -2.894612367851453; -6.287956198198551 -7.547399206521047 … -2.894612367851452 -4.485542759371169;;; -11.10030839674177 -11.100308356758735 … -6.287956198198553 -9.111848223576787; -11.100308356758733 -10.053883826551612 … -7.54739920652105 -10.053883826551719; … ; -6.28795619819855 -7.54739920652105 … -2.8946123678514524 -4.485542759371168; -9.11184822357679 -10.053883826551719 … -4.485542759371169 -6.871104500134426]), 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 = [-0.10383002229092 - 0.05429160761851671im -0.09164014679015106 + 0.02231349747871339im … -0.019925396634780265 + 0.01579031460417383im -0.012424421936915259 - 0.07109525000205744im; -0.08269943408885039 + 0.009320243215593722im -0.03661508931854755 + 0.0016473894815775374im … -0.01649617205749053 - 0.03775359789731908im -0.06536137528531583 - 0.04292966076012668im; … ; 0.015723571692439407 - 0.009507134661042676im -0.04589733456766559 - 0.0472840548977375im … -0.06650136742508941 - 0.05689019278148727im -0.0460226394152556 + 0.015303276663899402im; -0.035567916010392026 - 0.07423405903470626im -0.09854369298845425 - 0.01005338433283207im … -0.07039314668756419 + 0.0027637490165588344im 0.008407904933294817 - 0.002099411375673034im;;; -0.08207912261716652 + 0.021755202149988433im -0.04531009021007514 + 0.0014785995847730656im … -0.09674881866892829 + 0.002046491397880608im -0.0982019815705904 - 0.00648743575599595im; -0.0957221909297212 - 0.028193417540754544im -0.044836188134293437 - 0.033826259479616816im … -0.05259640953104047 - 0.03380038450691708im -0.09684212227117373 - 0.04985777531951867im; … ; -0.09079543685003688 - 0.027749890522623114im -0.09633373593489879 + 0.037299643139751im … -0.055123008505858176 + 0.005151206483966414im -0.050928707566923075 - 0.02117771964978899im; -0.11037554245500882 + 0.0005617228255487051im -0.05605719772466103 + 0.0654269860807705im … -0.07744550446977982 - 0.008378038601959174im -0.11347842212500756 - 0.030706391208598728im;;; 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… ; 0.004444968235410447 - 0.047968754301215485im -0.006901741024579539 - 0.06953996971477734im … -0.044328856888227505 - 0.034559195236325266im 0.01048795181269698 - 0.016973660623557593im; -0.02708205930698608 - 0.06919097851311408im -0.05140383089748283 - 0.06956415881309394im … 0.0852157340672909 + 0.03312606867097521im 0.04387780977305239 - 0.07444482064757776im;;; 0.021056411318906135 + 0.010455954535283293im -0.06184170313292481 - 0.02937251547357616im … -0.06018675813007078 - 0.06237932114395576im -0.046370135084410694 + 0.07985182738923627im; -0.0200260980430182 - 0.05772731079033022im -0.07846135864573456 + 0.021275290483710196im … 0.012275840192694489 + 0.1240445611239013im 0.13136291511137638 + 0.04301081665116302im; … ; -0.04011673067118275 - 0.0764345691812227im -0.057488402550857645 - 0.05540950004488313im … 0.11533517234510236 + 0.026762592533734694im 0.06563735203957324 - 0.10827697533697517im; -0.06694707033103481 - 0.031362600145492726im -0.07486782890463324 - 0.042050712755794674im … 0.12960370324464926 - 0.11956102164465071im -0.0579173378670323 - 0.10946462891818647im;;; -0.03398956221551568 - 0.0671130997854095im -0.10136229981629064 - 0.019888255141039757im … -0.04741865272378538 + 0.05543038637694716im 0.08023938199482061 + 0.03505151965028762im; -0.11546817229197284 - 0.01433602898121042im -0.06522799079320135 + 0.06911416226050292im … 0.11023766195847531 + 0.036359664738665295im 0.02409716163371778 - 0.09665760384339724im; … ; -0.04728021038629651 - 0.005112076644332952im -0.025516384264508488 - 0.020719353994233393im … 0.1072224087405771 - 0.12540795995274928im -0.05770669616091737 - 0.09398097670738634im; 0.010699745689077153 - 0.0064953827071768215im -0.07394589415123962 - 0.04336864088788936im … -0.0441306159892443 - 0.11783986223457776im -0.06384409002882166 - 0.009905695683841443im],)])]), 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 = [7.58978454199394e-5 0.0011262712728509008 … 0.006697037550139734 0.0011262712728509177; 0.0011262712728509058 0.005274334457430316 … 0.005274334457430349 0.001126271272850899; … ; 0.006697037550139725 0.005274334457430359 … 0.023244754191076907 0.01225898682529027; 0.0011262712728509177 0.001126271272850911 … 0.01225898682529027 0.0037700086299322175;;; 0.0011262712728508947 0.005274334457430328 … 0.005274334457430367 0.0011262712728509084; 0.0052743344574303335 0.014620065304838122 … 0.00527433445743035 0.002588080874883872; … ; 0.005274334457430358 0.005274334457430356 … 0.01810768664620216 0.008922003044811177; 0.0011262712728509073 0.0025880808748838815 … 0.008922003044811173 0.002588080874883898;;; 0.006697037550139682 0.01641210910170895 … 0.006697037550139731 0.0037700086299321915; 0.016412109101708955 0.031277839316101536 … 0.008922003044811147 0.008922003044811125; … ; 0.006697037550139723 0.008922003044811154 … 0.01647675635952317 0.00892200304481117; 0.0037700086299321933 0.008922003044811135 … 0.008922003044811172 0.003770008629932214;;; … ;;; 0.019853839853485336 0.016412109101708965 … 0.03715667363567594 0.0271908006866234; 0.016412109101708972 0.014620065304838135 … 0.032301272126491275 0.022322100931796294; … ; 0.03715667363567592 0.032301272126491275 … 0.04629698070141142 0.042636582731415254; 0.027190800686623398 0.0223221009317963 … 0.042636582731415254 0.034772229141998214;;; 0.006697037550139692 0.0052743344574303335 … 0.023244754191076886 0.012258986825290235; 0.005274334457430338 0.005274334457430321 … 0.01810768664620212 0.008922003044811134; … ; 0.023244754191076876 0.018107686646202128 … 0.040371110335539924 0.03149160381137182; 0.012258986825290235 0.008922003044811142 … 0.03149160381137181 0.02004716343275216;;; 0.0011262712728508967 0.001126271272850899 … 0.012258986825290263 0.0037700086299322015; 0.001126271272850904 0.0025880808748838546 … 0.008922003044811153 0.0025880808748838763; … ; 0.012258986825290252 0.008922003044811156 … 0.03149160381137183 0.02004716343275217; 0.003770008629932199 0.002588080874883883 … 0.020047163432752167 0.008952603496801593;;;;], eigenvalues = [[-0.17836835654036862, 0.26249194499008394, 0.262491944990084, 0.2624919449900843, 0.35469214816696565, 0.3546921481669657, 0.35469214816722044], [-0.12755037618028062, 0.06475320594578295, 0.22545166517290796, 0.2254516651729084, 0.32197764961043573, 0.38922276908415443, 0.3892227690841554], [-0.10818729216617876, 0.07755003473309037, 0.17278328011362745, 0.1727832801136275, 0.284351853619296, 0.33054764843265544, 0.526723242637826], [-0.05777325374555144, 0.012724782204331002, 0.09766073750050734, 0.18417825332860382, 0.31522841795938256, 0.47203121902420153, 0.49791351756743146]], 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 = 0.2734218993046902, n_iter = 10, ψ = Matrix{ComplexF64}[[0.9156640079443656 - 0.25152159307275734im 2.043510032363787e-14 - 1.7018966598818284e-13im … 1.950738045264404e-12 + 4.560149870327757e-11im 9.020017197515867e-9 + 8.020066865809779e-8im; 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