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.If you are modelling a magnetic systems near a phase transition it can be worth switching to the
LdosXcDiagonalMixingmixing algorithm in yourself_consistent_fieldcall. This is done by passing this mixer via themixingkeyword argument, e.g.mixing = LdosXcDiagonalMixing()LdosXcDiagonalMixing(reltol=1.0e-6)Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682])], 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), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.00012661014202879593 - 0.00043060170212266477im 0.001223686876398877 + 0.0021676138046587455im … 0.0004964698787643025 + 0.00017292187042128966im 0.0014335322783329465 - 0.0008018072076982955im; -0.00016204434381704652 - 0.0002750700072946331im 0.0013096530872494343 + 0.00034565534620110755im … -0.00022150501840070553 + 0.00012591471574381358im 0.0003101244774956018 - 0.0012966841467754921im; … ; 0.0018909378079661559 + 0.0005890532777061915im 0.0011165344590414006 - 0.0005449884667355343im … 0.00021790970879544645 - 0.0008113782109378668im -8.243547687181955e-5 - 0.00023202924720878645im; 0.002739610578932169 - 0.0014003922315986828im 0.0002316031198188631 - 0.0005138565234714025im … 0.0007679756515064347 + 0.0014542847859135403im 0.0025938150595844127 + 0.00076743025606702im;;; -0.038667006598404 - 0.002761146411300333im -0.07139221415845601 + 0.061270408114908664im … 0.0021744958219486396 - 0.027940010974532758im -0.012863371791356843 - 0.015341100503888714im; 0.002866647531328828 - 0.0014271000752375806im -0.004246643455048497 + 0.054056439470202666im … -0.008119752872867135 - 0.008409755423543969im 0.029348508724182695 + 0.0031893435924239266im; … ; -0.0035414108888710723 + 0.05686740917884926im 0.003345073629445708 + 0.0018709947801948765im … -0.04873949946908107 - 0.004838922406346416im -0.055028820941561286 + 0.04633196380909113im; -0.013306472332813402 - 0.019145641542936343im -0.06441863723863533 - 0.006028790412028494im … -0.007898048611845116 + 0.007523043872450971im 0.0011306904815836238 + 0.006917010949814936im;;; -0.032428360735240115 + 0.028502820724352694im -0.005872695357112832 + 0.08007237895758004im … -0.004457086613282061 - 0.003713376754769685im 0.006796157932797662 + 0.0015697038054249457im; 0.006115231533698474 - 0.05155225992036198im -0.006920504419006783 - 0.009009457308617012im … 0.003646700649966286 + 0.0013329340823268676im 0.050821350122789086 - 0.04103829312307383im; … ; -0.009059735051115556 - 0.014291266852716998im -0.08068647175491812 - 0.008864745071669525im … -0.05938129648779427 + 0.048921892122164204im -0.0035613179619650446 + 0.04970765131814009im; -0.0890468674986752 - 0.009114302315281632im -0.1011288586442865 + 0.08457169978361521im … -0.0013928733176703158 + 0.016153675079221278im -0.013144917377680875 - 0.017956813845998308im;;; … ;;; 0.08222681023638735 + 0.00854124101486384im 0.05679290044272342 - 0.0460790272667885im … -0.0005057318234712518 + 0.01872434269205004im 0.02661289071628228 + 0.03054621930069212im; 0.07934788972949822 - 0.0645396985817567im 0.009045335132655916 - 0.08485998258197433im … 0.0075903848667933475 + 0.0057989293388564355im 0.07625490879704759 + 0.0062643757449886im; … ; 0.01056059485894676 - 0.09545490992087641im -0.038770525132305965 - 0.04763193410955962im … 0.02494981902536743 + 0.0033539633626052216im 0.08448816446586702 - 0.06658026361968854im; -0.01790487586026572 - 0.02164286990421977im -0.010697947061094424 - 0.0007448516110946449im … -0.0056092114414836615 + 0.005490755414254533im 0.006494623612454384 - 0.05316735542273969im;;; 0.0549487812101079 - 0.043984290749578804im 0.007873182019311455 - 0.0752710252496318im … 0.02023492258662854 + 0.023106088144749144im 0.006142451852408971 + 0.0001553620487574649im; 0.0016609995508675762 - 0.0024985766606722484im 0.00563200846268516 + 0.005537612906535142im … 0.008933520366316032 - 0.0006730736546004718im -0.011251669282888063 + 0.008860020674731045im; … ; -0.011524210449901772 - 0.014666965167039796im -0.002816475953087816 + 0.00016915468356682242im … 0.03612518229193042 - 0.0274707014222602im 0.010530505337235232 - 0.08255303503452566im; 0.051870353350622525 + 0.006688663011675554im 0.034057425983889944 - 0.026342786813476016im … -0.004159366126898945 + 0.05034894642231537im 0.0071139141730048325 + 0.008166921469574595im;;; 0.006802263028939961 - 0.05548948189689117im -0.020856155744705063 - 0.024405689586749477im … -0.02922075819538856 - 0.002709568621633785im -0.0011939725080318602 + 0.0018933969256085034im; 0.014250078568623429 + 0.014239263468947681im 0.018885749086412138 + 0.002212772657631038im … -0.03316644744905892 + 0.026832528824710294im -0.004010925511673952 + 0.05474163987787965im; … ; 0.06503686130142959 + 0.00703748545250658im 0.031922738564799547 - 0.024810371626881503im … 0.0027464836434735428 - 0.009083641556216007im 0.01460836379036693 + 0.01504192698794177im; 0.07666048202461803 - 0.059650456833103355im 0.007144188590316881 - 0.06238998596957391im … 0.012617929859432315 + 0.015863082359854633im 0.03996822837948877 + 0.00517555629447192im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682])], 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), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.00012661014202879593 - 0.00043060170212266477im 0.001223686876398877 + 0.0021676138046587455im … 0.0004964698787643025 + 0.00017292187042128966im 0.0014335322783329465 - 0.0008018072076982955im; -0.00016204434381704652 - 0.0002750700072946331im 0.0013096530872494343 + 0.00034565534620110755im … -0.00022150501840070553 + 0.00012591471574381358im 0.0003101244774956018 - 0.0012966841467754921im; … ; 0.0018909378079661559 + 0.0005890532777061915im 0.0011165344590414006 - 0.0005449884667355343im … 0.00021790970879544645 - 0.0008113782109378668im -8.243547687181955e-5 - 0.00023202924720878645im; 0.002739610578932169 - 0.0014003922315986828im 0.0002316031198188631 - 0.0005138565234714025im … 0.0007679756515064347 + 0.0014542847859135403im 0.0025938150595844127 + 0.00076743025606702im;;; -0.038667006598404 - 0.002761146411300333im -0.07139221415845601 + 0.061270408114908664im … 0.0021744958219486396 - 0.027940010974532758im -0.012863371791356843 - 0.015341100503888714im; 0.002866647531328828 - 0.0014271000752375806im -0.004246643455048497 + 0.054056439470202666im … -0.008119752872867135 - 0.008409755423543969im 0.029348508724182695 + 0.0031893435924239266im; … ; -0.0035414108888710723 + 0.05686740917884926im 0.003345073629445708 + 0.0018709947801948765im … -0.04873949946908107 - 0.004838922406346416im -0.055028820941561286 + 0.04633196380909113im; -0.013306472332813402 - 0.019145641542936343im -0.06441863723863533 - 0.006028790412028494im … -0.007898048611845116 + 0.007523043872450971im 0.0011306904815836238 + 0.006917010949814936im;;; -0.032428360735240115 + 0.028502820724352694im -0.005872695357112832 + 0.08007237895758004im … -0.004457086613282061 - 0.003713376754769685im 0.006796157932797662 + 0.0015697038054249457im; 0.006115231533698474 - 0.05155225992036198im -0.006920504419006783 - 0.009009457308617012im … 0.003646700649966286 + 0.0013329340823268676im 0.050821350122789086 - 0.04103829312307383im; … ; -0.009059735051115556 - 0.014291266852716998im -0.08068647175491812 - 0.008864745071669525im … -0.05938129648779427 + 0.048921892122164204im -0.0035613179619650446 + 0.04970765131814009im; -0.0890468674986752 - 0.009114302315281632im -0.1011288586442865 + 0.08457169978361521im … -0.0013928733176703158 + 0.016153675079221278im -0.013144917377680875 - 0.017956813845998308im;;; … ;;; 0.08222681023638735 + 0.00854124101486384im 0.05679290044272342 - 0.0460790272667885im … -0.0005057318234712518 + 0.01872434269205004im 0.02661289071628228 + 0.03054621930069212im; 0.07934788972949822 - 0.0645396985817567im 0.009045335132655916 - 0.08485998258197433im … 0.0075903848667933475 + 0.0057989293388564355im 0.07625490879704759 + 0.0062643757449886im; … ; 0.01056059485894676 - 0.09545490992087641im -0.038770525132305965 - 0.04763193410955962im … 0.02494981902536743 + 0.0033539633626052216im 0.08448816446586702 - 0.06658026361968854im; -0.01790487586026572 - 0.02164286990421977im -0.010697947061094424 - 0.0007448516110946449im … -0.0056092114414836615 + 0.005490755414254533im 0.006494623612454384 - 0.05316735542273969im;;; 0.0549487812101079 - 0.043984290749578804im 0.007873182019311455 - 0.0752710252496318im … 0.02023492258662854 + 0.023106088144749144im 0.006142451852408971 + 0.0001553620487574649im; 0.0016609995508675762 - 0.0024985766606722484im 0.00563200846268516 + 0.005537612906535142im … 0.008933520366316032 - 0.0006730736546004718im -0.011251669282888063 + 0.008860020674731045im; … ; -0.011524210449901772 - 0.014666965167039796im -0.002816475953087816 + 0.00016915468356682242im … 0.03612518229193042 - 0.0274707014222602im 0.010530505337235232 - 0.08255303503452566im; 0.051870353350622525 + 0.006688663011675554im 0.034057425983889944 - 0.026342786813476016im … -0.004159366126898945 + 0.05034894642231537im 0.0071139141730048325 + 0.008166921469574595im;;; 0.006802263028939961 - 0.05548948189689117im -0.020856155744705063 - 0.024405689586749477im … -0.02922075819538856 - 0.002709568621633785im -0.0011939725080318602 + 0.0018933969256085034im; 0.014250078568623429 + 0.014239263468947681im 0.018885749086412138 + 0.002212772657631038im … -0.03316644744905892 + 0.026832528824710294im -0.004010925511673952 + 0.05474163987787965im; … ; 0.06503686130142959 + 0.00703748545250658im 0.031922738564799547 - 0.024810371626881503im … 0.0027464836434735428 - 0.009083641556216007im 0.01460836379036693 + 0.01504192698794177im; 0.07666048202461803 - 0.059650456833103355im 0.007144188590316881 - 0.06238998596957391im … 0.012617929859432315 + 0.015863082359854633im 0.03996822837948877 + 0.00517555629447192im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682])], 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), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.00012661014202879593 - 0.00043060170212266477im 0.001223686876398877 + 0.0021676138046587455im … 0.0004964698787643025 + 0.00017292187042128966im 0.0014335322783329465 - 0.0008018072076982955im; -0.00016204434381704652 - 0.0002750700072946331im 0.0013096530872494343 + 0.00034565534620110755im … -0.00022150501840070553 + 0.00012591471574381358im 0.0003101244774956018 - 0.0012966841467754921im; … ; 0.0018909378079661559 + 0.0005890532777061915im 0.0011165344590414006 - 0.0005449884667355343im … 0.00021790970879544645 - 0.0008113782109378668im -8.243547687181955e-5 - 0.00023202924720878645im; 0.002739610578932169 - 0.0014003922315986828im 0.0002316031198188631 - 0.0005138565234714025im … 0.0007679756515064347 + 0.0014542847859135403im 0.0025938150595844127 + 0.00076743025606702im;;; -0.038667006598404 - 0.002761146411300333im -0.07139221415845601 + 0.061270408114908664im … 0.0021744958219486396 - 0.027940010974532758im -0.012863371791356843 - 0.015341100503888714im; 0.002866647531328828 - 0.0014271000752375806im -0.004246643455048497 + 0.054056439470202666im … -0.008119752872867135 - 0.008409755423543969im 0.029348508724182695 + 0.0031893435924239266im; … ; -0.0035414108888710723 + 0.05686740917884926im 0.003345073629445708 + 0.0018709947801948765im … -0.04873949946908107 - 0.004838922406346416im -0.055028820941561286 + 0.04633196380909113im; -0.013306472332813402 - 0.019145641542936343im -0.06441863723863533 - 0.006028790412028494im … -0.007898048611845116 + 0.007523043872450971im 0.0011306904815836238 + 0.006917010949814936im;;; -0.032428360735240115 + 0.028502820724352694im -0.005872695357112832 + 0.08007237895758004im … -0.004457086613282061 - 0.003713376754769685im 0.006796157932797662 + 0.0015697038054249457im; 0.006115231533698474 - 0.05155225992036198im -0.006920504419006783 - 0.009009457308617012im … 0.003646700649966286 + 0.0013329340823268676im 0.050821350122789086 - 0.04103829312307383im; … ; -0.009059735051115556 - 0.014291266852716998im -0.08068647175491812 - 0.008864745071669525im … -0.05938129648779427 + 0.048921892122164204im -0.0035613179619650446 + 0.04970765131814009im; -0.0890468674986752 - 0.009114302315281632im -0.1011288586442865 + 0.08457169978361521im … -0.0013928733176703158 + 0.016153675079221278im -0.013144917377680875 - 0.017956813845998308im;;; … ;;; 0.08222681023638735 + 0.00854124101486384im 0.05679290044272342 - 0.0460790272667885im … -0.0005057318234712518 + 0.01872434269205004im 0.02661289071628228 + 0.03054621930069212im; 0.07934788972949822 - 0.0645396985817567im 0.009045335132655916 - 0.08485998258197433im … 0.0075903848667933475 + 0.0057989293388564355im 0.07625490879704759 + 0.0062643757449886im; … ; 0.01056059485894676 - 0.09545490992087641im -0.038770525132305965 - 0.04763193410955962im … 0.02494981902536743 + 0.0033539633626052216im 0.08448816446586702 - 0.06658026361968854im; -0.01790487586026572 - 0.02164286990421977im -0.010697947061094424 - 0.0007448516110946449im … -0.0056092114414836615 + 0.005490755414254533im 0.006494623612454384 - 0.05316735542273969im;;; 0.0549487812101079 - 0.043984290749578804im 0.007873182019311455 - 0.0752710252496318im … 0.02023492258662854 + 0.023106088144749144im 0.006142451852408971 + 0.0001553620487574649im; 0.0016609995508675762 - 0.0024985766606722484im 0.00563200846268516 + 0.005537612906535142im … 0.008933520366316032 - 0.0006730736546004718im -0.011251669282888063 + 0.008860020674731045im; … ; -0.011524210449901772 - 0.014666965167039796im -0.002816475953087816 + 0.00016915468356682242im … 0.03612518229193042 - 0.0274707014222602im 0.010530505337235232 - 0.08255303503452566im; 0.051870353350622525 + 0.006688663011675554im 0.034057425983889944 - 0.026342786813476016im … -0.004159366126898945 + 0.05034894642231537im 0.0071139141730048325 + 0.008166921469574595im;;; 0.006802263028939961 - 0.05548948189689117im -0.020856155744705063 - 0.024405689586749477im … -0.02922075819538856 - 0.002709568621633785im -0.0011939725080318602 + 0.0018933969256085034im; 0.014250078568623429 + 0.014239263468947681im 0.018885749086412138 + 0.002212772657631038im … -0.03316644744905892 + 0.026832528824710294im -0.004010925511673952 + 0.05474163987787965im; … ; 0.06503686130142959 + 0.00703748545250658im 0.031922738564799547 - 0.024810371626881503im … 0.0027464836434735428 - 0.009083641556216007im 0.01460836379036693 + 0.01504192698794177im; 0.07666048202461803 - 0.059650456833103355im 0.007144188590316881 - 0.06238998596957391im … 0.012617929859432315 + 0.015863082359854633im 0.03996822837948877 + 0.00517555629447192im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682])], 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), [-12.247569697884243 -11.100308387033856 … -8.28984576906685 -11.100308387033886; -11.100308387033856 -9.130057818482127 … -9.130057802436301 -11.100308365268859; … ; -8.28984576906685 -9.1300578024363 … -4.149589911945678 -6.287956204739877; -11.100308387033884 -11.100308365268859 … -6.287956204739878 -9.11184821611196;;; -11.100308387033857 -9.130057818482125 … -9.130057802436301 -11.100308365268859; -9.130057818482125 -6.903159504367549 … -9.130057819839266 -10.053883816987996; … ; -9.130057802436301 -9.13005781983926 … -5.294353665850149 -7.547399215037554; -11.100308365268859 -10.053883816987996 … -7.547399215037554 -10.053883816988048;;; -8.289845769066996 -6.307621938057384 … -8.28984577366991 -9.111848200066113; -6.307621938057382 -4.516655658355872 … -7.5473992318921965 -7.547399215037669; … ; -8.28984577366991 -7.547399231892194 … -5.768969098395924 -7.547399231892229; -9.111848200066113 -7.547399215037668 … -7.54739923189223 -9.11184821746921;;; … ;;; -5.301031708535999 -6.307621951399229 … -2.5497035798116796 -3.8495821823329224; -6.307621951399229 -6.903159511447399 … -3.329060694162961 -4.878419351559497; … ; -2.5497035798116787 -3.329060694162961 … -1.2567984675346153 -1.8141947489914803; -3.8495821823329224 -4.878419351559498 … -1.8141947489914818 -2.714767336891417;;; -8.28984576906685 -9.130057802436301 … -4.149589911945678 -6.287956204739877; -9.1300578024363 -9.130057819839264 … -5.294353665850149 -7.547399215037554; … ; -4.149589911945678 -5.294353665850149 … -1.9094492500179745 -2.8946123644894217; -6.287956204739877 -7.547399215037555 … -2.8946123644894226 -4.48554275191243;;; -11.100308387033886 -11.100308365268859 … -6.287956204739877 -9.111848216111962; -11.100308365268859 -10.053883816987998 … -7.547399215037556 -10.053883816988046; … ; -6.287956204739877 -7.5473992150375535 … -2.894612364489422 -4.48554275191243; -9.111848216111962 -10.053883816988046 … -4.48554275191243 -6.871104522520682]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.00012661014202879593 - 0.00043060170212266477im 0.001223686876398877 + 0.0021676138046587455im … 0.0004964698787643025 + 0.00017292187042128966im 0.0014335322783329465 - 0.0008018072076982955im; -0.00016204434381704652 - 0.0002750700072946331im 0.0013096530872494343 + 0.00034565534620110755im … -0.00022150501840070553 + 0.00012591471574381358im 0.0003101244774956018 - 0.0012966841467754921im; … ; 0.0018909378079661559 + 0.0005890532777061915im 0.0011165344590414006 - 0.0005449884667355343im … 0.00021790970879544645 - 0.0008113782109378668im -8.243547687181955e-5 - 0.00023202924720878645im; 0.002739610578932169 - 0.0014003922315986828im 0.0002316031198188631 - 0.0005138565234714025im … 0.0007679756515064347 + 0.0014542847859135403im 0.0025938150595844127 + 0.00076743025606702im;;; -0.038667006598404 - 0.002761146411300333im -0.07139221415845601 + 0.061270408114908664im … 0.0021744958219486396 - 0.027940010974532758im -0.012863371791356843 - 0.015341100503888714im; 0.002866647531328828 - 0.0014271000752375806im -0.004246643455048497 + 0.054056439470202666im … -0.008119752872867135 - 0.008409755423543969im 0.029348508724182695 + 0.0031893435924239266im; … ; -0.0035414108888710723 + 0.05686740917884926im 0.003345073629445708 + 0.0018709947801948765im … -0.04873949946908107 - 0.004838922406346416im -0.055028820941561286 + 0.04633196380909113im; -0.013306472332813402 - 0.019145641542936343im -0.06441863723863533 - 0.006028790412028494im … -0.007898048611845116 + 0.007523043872450971im 0.0011306904815836238 + 0.006917010949814936im;;; 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… ; 0.01056059485894676 - 0.09545490992087641im -0.038770525132305965 - 0.04763193410955962im … 0.02494981902536743 + 0.0033539633626052216im 0.08448816446586702 - 0.06658026361968854im; -0.01790487586026572 - 0.02164286990421977im -0.010697947061094424 - 0.0007448516110946449im … -0.0056092114414836615 + 0.005490755414254533im 0.006494623612454384 - 0.05316735542273969im;;; 0.0549487812101079 - 0.043984290749578804im 0.007873182019311455 - 0.0752710252496318im … 0.02023492258662854 + 0.023106088144749144im 0.006142451852408971 + 0.0001553620487574649im; 0.0016609995508675762 - 0.0024985766606722484im 0.00563200846268516 + 0.005537612906535142im … 0.008933520366316032 - 0.0006730736546004718im -0.011251669282888063 + 0.008860020674731045im; … ; -0.011524210449901772 - 0.014666965167039796im -0.002816475953087816 + 0.00016915468356682242im … 0.03612518229193042 - 0.0274707014222602im 0.010530505337235232 - 0.08255303503452566im; 0.051870353350622525 + 0.006688663011675554im 0.034057425983889944 - 0.026342786813476016im … -0.004159366126898945 + 0.05034894642231537im 0.0071139141730048325 + 0.008166921469574595im;;; 0.006802263028939961 - 0.05548948189689117im -0.020856155744705063 - 0.024405689586749477im … -0.02922075819538856 - 0.002709568621633785im -0.0011939725080318602 + 0.0018933969256085034im; 0.014250078568623429 + 0.014239263468947681im 0.018885749086412138 + 0.002212772657631038im … -0.03316644744905892 + 0.026832528824710294im -0.004010925511673952 + 0.05474163987787965im; … ; 0.06503686130142959 + 0.00703748545250658im 0.031922738564799547 - 0.024810371626881503im … 0.0027464836434735428 - 0.009083641556216007im 0.01460836379036693 + 0.01504192698794177im; 0.07666048202461803 - 0.059650456833103355im 0.007144188590316881 - 0.06238998596957391im … 0.012617929859432315 + 0.015863082359854633im 0.03996822837948877 + 0.00517555629447192im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488485), converged = true, ρ = [7.58978454281065e-5 0.0011262712728092766 … 0.0066970375499656445 0.0011262712728092985; 0.0011262712728092952 0.0052743344572679365 … 0.005274334457267962 0.0011262712728092985; … ; 0.006697037549965657 0.005274334457267962 … 0.0232447541908193 0.012258986825082457; 0.0011262712728092967 0.001126271272809285 … 0.01225898682508246 0.0037700086298290882;;; 0.0011262712728093002 0.005274334457267924 … 0.005274334457267953 0.001126271272809298; 0.0052743344572679434 0.014620065304481502 … 0.0052743344572679565 0.0025880808747966865; … ; 0.005274334457267965 0.005274334457267956 … 0.01810768664591703 0.008922003044602982; 0.0011262712728093004 0.0025880808747966743 … 0.008922003044602986 0.002588080874796698;;; 0.006697037549965636 0.016412109101352174 … 0.006697037549965638 0.0037700086298290783; 0.016412109101352195 0.03127783931551669 … 0.00892200304460296 0.008922003044602951; … ; 0.00669703754996565 0.008922003044602956 … 0.016476756359225707 0.008922003044602982; 0.0037700086298290774 0.00892200304460294 … 0.008922003044602986 0.0037700086298290817;;; … ;;; 0.019853839853144675 0.01641210910135219 … 0.03715667363537127 0.027190800686303508; 0.016412109101352212 0.014620065304481513 … 0.03230127212612874 0.0223221009314376; … ; 0.03715667363537128 0.03230127212612873 … 0.04629698070119564 0.04263658273116027; 0.027190800686303505 0.022322100931437584 … 0.04263658273116027 0.034772229141716744;;; 0.006697037549965644 0.005274334457267935 … 0.023244754190819266 0.012258986825082438; 0.005274334457267955 0.0052743344572679365 … 0.018107686645917 0.008922003044602963; … ; 0.02324475419081928 0.018107686645917 … 0.040371110335311794 0.031491603811136186; 0.012258986825082436 0.008922003044602948 … 0.03149160381113618 0.020047163432537127;;; 0.0011262712728093037 0.0011262712728092828 … 0.012258986825082436 0.0037700086298290804; 0.001126271272809302 0.002588080874796682 … 0.008922003044602968 0.0025880808747966912; … ; 0.012258986825082452 0.008922003044602968 … 0.031491603811136186 0.020047163432537145; 0.0037700086298290817 0.002588080874796676 … 0.020047163432537145 0.008952603496653113;;;;], eigenvalues = [[-0.17836835653820649, 0.2624919449934353, 0.2624919449934355, 0.26249194499343564, 0.3546921481687184, 0.35469214816872013, 0.35469214816875516], [-0.12755037617787948, 0.06475320594801492, 0.22545166517591503, 0.22545166517591547, 0.32197764961236264, 0.38922276908558423, 0.38922276908558445], [-0.10818729216375288, 0.07755003473627502, 0.17278328011602698, 0.1727832801160271, 0.28435185361969617, 0.33054764843264367, 0.5267232426409452], [-0.057773253742700856, 0.012724782207137412, 0.09766073750169268, 0.18417825333115395, 0.31522841795976986, 0.4720312194738312, 0.4979135186210376]], 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 = 0.2734218993065659, n_iter = 10, ψ = Matrix{ComplexF64}[[0.7476122246939766 + 0.585473866809269im 3.150482295063257e-13 - 7.78519897255187e-14im … 1.1938589626930365e-12 - 1.372957977819482e-11im 1.158460631812705e-9 - 1.0332706730968356e-8im; 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