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#979"{DFTK.var"#anderson#978#980"{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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462])], 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462]), 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 = [0.05330545845426415 + 0.05561493677689708im 0.07135620037176538 + 0.004123917829798282im … -0.04718347723650333 - 0.11464520722562857im -0.05860148197094115 + 0.016563557374639944im; 0.0910360623380985 - 0.06368319830046346im 0.0044189196326243395 - 0.0012492218912217657im … -0.12474832010915728 + 0.007117888295870769im 0.06681025179084474 + 0.04276991568182863im; … ; 0.0060506394006326295 - 0.02528692819375219im -0.05962500304752701 + 0.021599666585616448im … 0.01878503970728409 + 0.0012970486970855285im 0.037450289543517326 + 0.008405315534118848im; -0.04120735578693037 + 0.02386053568287743im 0.006493439048169346 + 0.0749795530965425im … 0.0492374877504604 - 0.02709577772071368im 0.01172605248653194 - 0.05941395037986465im;;; 0.08201962931990206 - 0.05455115454033402im -0.051120016422536795 - 0.05198440779091082im … -0.05009413431381932 - 0.034979096346867855im 0.022308605753877723 + 0.023728100192165827im; -0.0475566439943178 - 0.1187603137323372im -0.017534591920839677 + 0.026992901913599474im … -0.01118798262305866 + 0.05593824733513063im 0.09781611408997251 - 0.06808877065174804im; … ; -0.008736129867593492 + 0.021985963452241027im -0.007128590925557482 + 0.002588345932060889im … 0.006971724735154837 + 0.013322136831550346im 0.013646129308047093 + 0.011617376898576826im; 0.028492095181368228 + 0.030839163300981725im 0.0026953194626133416 - 0.04177235589131302im … 0.0395957708771126 - 0.019459976011711608im -0.0017517288326675678 - 0.013446472350775554im;;; 0.010288117599051426 - 0.0799730763508041im -0.03561596067154699 + 0.013904277720961852im … -0.002551505008364645 + 0.02194588426226895im 0.06980448027800297 - 0.009729910472367487im; -0.051980459400581366 - 0.03250968192111877im 0.04397741364771951 + 0.002668643903685094im … 0.07075538233903339 + 0.01909985995948968im 0.012364154902751098 - 0.10647011021635604im; … ; 0.0052183956933082865 - 0.034756573074463754im -0.05157296317742692 - 0.034022423857003714im … 0.0235750179117331 + 0.039884663649558436im 0.038037823039803215 + 0.006252266813251459im; 0.016257959150528606 - 0.027272245303300732im -0.06250262601690879 - 0.016074253137785474im … 0.029999413134883454 - 0.009966943043650235im 0.015310750060225184 - 0.003940616273084049im;;; … ;;; 0.07556897739249245 - 0.005237193463258082im 0.012883419937904315 - 0.013906329483862081im … -0.029448019648277923 + 0.06701060465095718im 0.08669552328162125 + 0.04493964037091038im; -0.055187138770570944 - 0.00010279836613594565im -0.009509860999833867 + 0.05362598206975233im … 0.08614567016796143 - 0.0577436291439271im -0.01777313834251349 - 0.122619048717901im; … ; -0.0679668407128396 + 0.049827027741081505im 0.00041827622515472687 + 0.12833719703799504im … 0.08631399273516183 - 0.01998423769422237im 0.0355745610748639 - 0.039680336714538716im; 0.04109121462129467 + 0.1592242371615552im 0.10712776094221022 + 0.06667551518280118im … -0.0742772323626706 - 0.05885183809429407im -0.05614061797593417 + 0.08358650124518884im;;; -0.016200575969838586 - 0.02519537707646929im -0.04390732922106094 + 0.06037078247392756im … 0.07803546215991894 - 0.025097902106753958im 0.057492676301239866 - 0.09412581597134936im; -0.004559285395515856 + 0.08080650195145331im 0.048531090123631465 + 0.053016371603617884im … -0.03534347531135106 - 0.1788292184691694im -0.1101501504050628 - 0.04677090849368133im; … ; 0.015592649324353072 + 0.16903729092582584im 0.12084314779415596 + 0.0866886086567156im … -0.025132631150893477 - 0.04388511414150474im -0.03942384879589825 + 0.035289182283496374im; 0.15344534506857324 + 0.06482254509117848im 0.059409390685419707 - 0.03602760294768781im … -0.05265946553418631 + 0.053354333792356594im 0.07541766997584722 + 0.10169221168550753im;;; -0.034577565430087824 + 0.044195555041337084im 0.027958407266376238 + 0.11998644247086052im … 0.05161436683909821 - 0.12681103573656344im -0.0380327048880586 - 0.10051200917361168im; 0.08867047046157622 + 0.02009377828101222im 0.046801615146533464 + 0.014296449661415765im … -0.10167063536689867 - 0.11366043381287959im -0.04143988793433923 + 0.03827574685870592im; … ; 0.09995378572812359 + 0.052327694526032024im 0.031603622865123235 - 0.03813718248412795im … 0.0006705935957691238 + 0.014401353771837157im 0.01844695396978295 + 0.04153164492154636im; 0.024605493984219302 - 0.04922484388339739im -0.060073922124901924 + 0.03264298996658234im … 0.04747326441804548 + 0.023486094778080745im 0.09489860798128723 - 0.03762594622547386im],)]), 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462])], 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462]), 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 = [0.05330545845426415 + 0.05561493677689708im 0.07135620037176538 + 0.004123917829798282im … -0.04718347723650333 - 0.11464520722562857im -0.05860148197094115 + 0.016563557374639944im; 0.0910360623380985 - 0.06368319830046346im 0.0044189196326243395 - 0.0012492218912217657im … -0.12474832010915728 + 0.007117888295870769im 0.06681025179084474 + 0.04276991568182863im; … ; 0.0060506394006326295 - 0.02528692819375219im -0.05962500304752701 + 0.021599666585616448im … 0.01878503970728409 + 0.0012970486970855285im 0.037450289543517326 + 0.008405315534118848im; -0.04120735578693037 + 0.02386053568287743im 0.006493439048169346 + 0.0749795530965425im … 0.0492374877504604 - 0.02709577772071368im 0.01172605248653194 - 0.05941395037986465im;;; 0.08201962931990206 - 0.05455115454033402im -0.051120016422536795 - 0.05198440779091082im … -0.05009413431381932 - 0.034979096346867855im 0.022308605753877723 + 0.023728100192165827im; -0.0475566439943178 - 0.1187603137323372im -0.017534591920839677 + 0.026992901913599474im … -0.01118798262305866 + 0.05593824733513063im 0.09781611408997251 - 0.06808877065174804im; … ; -0.008736129867593492 + 0.021985963452241027im -0.007128590925557482 + 0.002588345932060889im … 0.006971724735154837 + 0.013322136831550346im 0.013646129308047093 + 0.011617376898576826im; 0.028492095181368228 + 0.030839163300981725im 0.0026953194626133416 - 0.04177235589131302im … 0.0395957708771126 - 0.019459976011711608im -0.0017517288326675678 - 0.013446472350775554im;;; 0.010288117599051426 - 0.0799730763508041im -0.03561596067154699 + 0.013904277720961852im … -0.002551505008364645 + 0.02194588426226895im 0.06980448027800297 - 0.009729910472367487im; -0.051980459400581366 - 0.03250968192111877im 0.04397741364771951 + 0.002668643903685094im … 0.07075538233903339 + 0.01909985995948968im 0.012364154902751098 - 0.10647011021635604im; … ; 0.0052183956933082865 - 0.034756573074463754im -0.05157296317742692 - 0.034022423857003714im … 0.0235750179117331 + 0.039884663649558436im 0.038037823039803215 + 0.006252266813251459im; 0.016257959150528606 - 0.027272245303300732im -0.06250262601690879 - 0.016074253137785474im … 0.029999413134883454 - 0.009966943043650235im 0.015310750060225184 - 0.003940616273084049im;;; … ;;; 0.07556897739249245 - 0.005237193463258082im 0.012883419937904315 - 0.013906329483862081im … -0.029448019648277923 + 0.06701060465095718im 0.08669552328162125 + 0.04493964037091038im; -0.055187138770570944 - 0.00010279836613594565im -0.009509860999833867 + 0.05362598206975233im … 0.08614567016796143 - 0.0577436291439271im -0.01777313834251349 - 0.122619048717901im; … ; -0.0679668407128396 + 0.049827027741081505im 0.00041827622515472687 + 0.12833719703799504im … 0.08631399273516183 - 0.01998423769422237im 0.0355745610748639 - 0.039680336714538716im; 0.04109121462129467 + 0.1592242371615552im 0.10712776094221022 + 0.06667551518280118im … -0.0742772323626706 - 0.05885183809429407im -0.05614061797593417 + 0.08358650124518884im;;; -0.016200575969838586 - 0.02519537707646929im -0.04390732922106094 + 0.06037078247392756im … 0.07803546215991894 - 0.025097902106753958im 0.057492676301239866 - 0.09412581597134936im; -0.004559285395515856 + 0.08080650195145331im 0.048531090123631465 + 0.053016371603617884im … -0.03534347531135106 - 0.1788292184691694im -0.1101501504050628 - 0.04677090849368133im; … ; 0.015592649324353072 + 0.16903729092582584im 0.12084314779415596 + 0.0866886086567156im … -0.025132631150893477 - 0.04388511414150474im -0.03942384879589825 + 0.035289182283496374im; 0.15344534506857324 + 0.06482254509117848im 0.059409390685419707 - 0.03602760294768781im … -0.05265946553418631 + 0.053354333792356594im 0.07541766997584722 + 0.10169221168550753im;;; -0.034577565430087824 + 0.044195555041337084im 0.027958407266376238 + 0.11998644247086052im … 0.05161436683909821 - 0.12681103573656344im -0.0380327048880586 - 0.10051200917361168im; 0.08867047046157622 + 0.02009377828101222im 0.046801615146533464 + 0.014296449661415765im … -0.10167063536689867 - 0.11366043381287959im -0.04143988793433923 + 0.03827574685870592im; … ; 0.09995378572812359 + 0.052327694526032024im 0.031603622865123235 - 0.03813718248412795im … 0.0006705935957691238 + 0.014401353771837157im 0.01844695396978295 + 0.04153164492154636im; 0.024605493984219302 - 0.04922484388339739im -0.060073922124901924 + 0.03264298996658234im … 0.04747326441804548 + 0.023486094778080745im 0.09489860798128723 - 0.03762594622547386im],)]), 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462])], 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462]), 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 = [0.05330545845426415 + 0.05561493677689708im 0.07135620037176538 + 0.004123917829798282im … -0.04718347723650333 - 0.11464520722562857im -0.05860148197094115 + 0.016563557374639944im; 0.0910360623380985 - 0.06368319830046346im 0.0044189196326243395 - 0.0012492218912217657im … -0.12474832010915728 + 0.007117888295870769im 0.06681025179084474 + 0.04276991568182863im; … ; 0.0060506394006326295 - 0.02528692819375219im -0.05962500304752701 + 0.021599666585616448im … 0.01878503970728409 + 0.0012970486970855285im 0.037450289543517326 + 0.008405315534118848im; -0.04120735578693037 + 0.02386053568287743im 0.006493439048169346 + 0.0749795530965425im … 0.0492374877504604 - 0.02709577772071368im 0.01172605248653194 - 0.05941395037986465im;;; 0.08201962931990206 - 0.05455115454033402im -0.051120016422536795 - 0.05198440779091082im … -0.05009413431381932 - 0.034979096346867855im 0.022308605753877723 + 0.023728100192165827im; -0.0475566439943178 - 0.1187603137323372im -0.017534591920839677 + 0.026992901913599474im … -0.01118798262305866 + 0.05593824733513063im 0.09781611408997251 - 0.06808877065174804im; … ; -0.008736129867593492 + 0.021985963452241027im -0.007128590925557482 + 0.002588345932060889im … 0.006971724735154837 + 0.013322136831550346im 0.013646129308047093 + 0.011617376898576826im; 0.028492095181368228 + 0.030839163300981725im 0.0026953194626133416 - 0.04177235589131302im … 0.0395957708771126 - 0.019459976011711608im -0.0017517288326675678 - 0.013446472350775554im;;; 0.010288117599051426 - 0.0799730763508041im -0.03561596067154699 + 0.013904277720961852im … -0.002551505008364645 + 0.02194588426226895im 0.06980448027800297 - 0.009729910472367487im; -0.051980459400581366 - 0.03250968192111877im 0.04397741364771951 + 0.002668643903685094im … 0.07075538233903339 + 0.01909985995948968im 0.012364154902751098 - 0.10647011021635604im; … ; 0.0052183956933082865 - 0.034756573074463754im -0.05157296317742692 - 0.034022423857003714im … 0.0235750179117331 + 0.039884663649558436im 0.038037823039803215 + 0.006252266813251459im; 0.016257959150528606 - 0.027272245303300732im -0.06250262601690879 - 0.016074253137785474im … 0.029999413134883454 - 0.009966943043650235im 0.015310750060225184 - 0.003940616273084049im;;; … ;;; 0.07556897739249245 - 0.005237193463258082im 0.012883419937904315 - 0.013906329483862081im … -0.029448019648277923 + 0.06701060465095718im 0.08669552328162125 + 0.04493964037091038im; -0.055187138770570944 - 0.00010279836613594565im -0.009509860999833867 + 0.05362598206975233im … 0.08614567016796143 - 0.0577436291439271im -0.01777313834251349 - 0.122619048717901im; … ; -0.0679668407128396 + 0.049827027741081505im 0.00041827622515472687 + 0.12833719703799504im … 0.08631399273516183 - 0.01998423769422237im 0.0355745610748639 - 0.039680336714538716im; 0.04109121462129467 + 0.1592242371615552im 0.10712776094221022 + 0.06667551518280118im … -0.0742772323626706 - 0.05885183809429407im -0.05614061797593417 + 0.08358650124518884im;;; -0.016200575969838586 - 0.02519537707646929im -0.04390732922106094 + 0.06037078247392756im … 0.07803546215991894 - 0.025097902106753958im 0.057492676301239866 - 0.09412581597134936im; -0.004559285395515856 + 0.08080650195145331im 0.048531090123631465 + 0.053016371603617884im … -0.03534347531135106 - 0.1788292184691694im -0.1101501504050628 - 0.04677090849368133im; … ; 0.015592649324353072 + 0.16903729092582584im 0.12084314779415596 + 0.0866886086567156im … -0.025132631150893477 - 0.04388511414150474im -0.03942384879589825 + 0.035289182283496374im; 0.15344534506857324 + 0.06482254509117848im 0.059409390685419707 - 0.03602760294768781im … -0.05265946553418631 + 0.053354333792356594im 0.07541766997584722 + 0.10169221168550753im;;; -0.034577565430087824 + 0.044195555041337084im 0.027958407266376238 + 0.11998644247086052im … 0.05161436683909821 - 0.12681103573656344im -0.0380327048880586 - 0.10051200917361168im; 0.08867047046157622 + 0.02009377828101222im 0.046801615146533464 + 0.014296449661415765im … -0.10167063536689867 - 0.11366043381287959im -0.04143988793433923 + 0.03827574685870592im; … ; 0.09995378572812359 + 0.052327694526032024im 0.031603622865123235 - 0.03813718248412795im … 0.0006705935957691238 + 0.014401353771837157im 0.01844695396978295 + 0.04153164492154636im; 0.024605493984219302 - 0.04922484388339739im -0.060073922124901924 + 0.03264298996658234im … 0.04747326441804548 + 0.023486094778080745im 0.09489860798128723 - 0.03762594622547386im],)]), 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462])], 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), [-12.247569668702008 -11.100308396747327 … -8.289845772417463 -11.100308396747387; -11.100308396747327 -9.1300578259529 … -9.130057795901607 -11.10030835676435; … ; -8.289845772417465 -9.130057795901607 … -4.149589921644577 -6.287956198202753; -11.100308396747383 -11.100308356764351 … -6.287956198202754 -9.111848223583724;;; -11.100308396747328 -9.130057825952898 … -9.130057795901608 -11.100308356764351; -9.1300578259529 -6.903159481985458 … -9.130057827302581 -10.053883826558305; … ; -9.130057795901607 -9.130057827302581 … -5.294353669216868 -7.547399206526156; -11.100308356764348 -10.053883826558305 … -7.547399206526157 -10.05388382655841;;; -8.289845772417763 -6.307621931519793 … -8.289845781016716 -9.111848193532394; -6.307621931519795 -4.5166556658173995 … -7.547399237615988 -7.5473992065263875; … ; -8.289845781016716 -7.547399237615986 … -5.768969083584163 -7.547399237616059; -9.111848193532394 -7.5473992065263875 … -7.54739923761606 -9.111848224933631;;; … ;;; -5.301031718252166 -6.307621955792001 … -2.5497035732760436 -3.8495821793889258; -6.307621955792001 -6.903159495212287 … -3.329060698546983 -4.878419358632701; … ; -2.5497035732760436 -3.3290606985469835 … -1.2567984709019608 -1.8141947460406271; -3.849582179388926 -4.878419358632703 … -1.8141947460406271 -2.714767335322721;;; -8.289845772417467 -9.130057795901607 … -4.149589921644579 -6.287956198202751; -9.130057795901608 -9.13005782730258 … -5.294353669216867 -7.547399206526154; … ; -4.149589921644579 -5.294353669216868 … -1.9094492399148066 -2.8946123678523747; -6.287956198202752 -7.547399206526154 … -2.894612367852374 -4.485542759373597;;; -11.100308396747387 -11.100308356764351 … -6.287956198202753 -9.111848223583722; -11.10030835676435 -10.053883826558305 … -7.5473992065261575 -10.05388382655841; … ; -6.287956198202751 -7.5473992065261575 … -2.894612367852374 -4.485542759373596; -9.111848223583724 -10.05388382655841 … -4.485542759373597 -6.871104500139462]), 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 = [0.05330545845426415 + 0.05561493677689708im 0.07135620037176538 + 0.004123917829798282im … -0.04718347723650333 - 0.11464520722562857im -0.05860148197094115 + 0.016563557374639944im; 0.0910360623380985 - 0.06368319830046346im 0.0044189196326243395 - 0.0012492218912217657im … -0.12474832010915728 + 0.007117888295870769im 0.06681025179084474 + 0.04276991568182863im; … ; 0.0060506394006326295 - 0.02528692819375219im -0.05962500304752701 + 0.021599666585616448im … 0.01878503970728409 + 0.0012970486970855285im 0.037450289543517326 + 0.008405315534118848im; -0.04120735578693037 + 0.02386053568287743im 0.006493439048169346 + 0.0749795530965425im … 0.0492374877504604 - 0.02709577772071368im 0.01172605248653194 - 0.05941395037986465im;;; 0.08201962931990206 - 0.05455115454033402im -0.051120016422536795 - 0.05198440779091082im … -0.05009413431381932 - 0.034979096346867855im 0.022308605753877723 + 0.023728100192165827im; -0.0475566439943178 - 0.1187603137323372im -0.017534591920839677 + 0.026992901913599474im … -0.01118798262305866 + 0.05593824733513063im 0.09781611408997251 - 0.06808877065174804im; … ; -0.008736129867593492 + 0.021985963452241027im -0.007128590925557482 + 0.002588345932060889im … 0.006971724735154837 + 0.013322136831550346im 0.013646129308047093 + 0.011617376898576826im; 0.028492095181368228 + 0.030839163300981725im 0.0026953194626133416 - 0.04177235589131302im … 0.0395957708771126 - 0.019459976011711608im -0.0017517288326675678 - 0.013446472350775554im;;; 0.010288117599051426 - 0.0799730763508041im -0.03561596067154699 + 0.013904277720961852im … -0.002551505008364645 + 0.02194588426226895im 0.06980448027800297 - 0.009729910472367487im; -0.051980459400581366 - 0.03250968192111877im 0.04397741364771951 + 0.002668643903685094im … 0.07075538233903339 + 0.01909985995948968im 0.012364154902751098 - 0.10647011021635604im; … ; 0.0052183956933082865 - 0.034756573074463754im -0.05157296317742692 - 0.034022423857003714im … 0.0235750179117331 + 0.039884663649558436im 0.038037823039803215 + 0.006252266813251459im; 0.016257959150528606 - 0.027272245303300732im -0.06250262601690879 - 0.016074253137785474im … 0.029999413134883454 - 0.009966943043650235im 0.015310750060225184 - 0.003940616273084049im;;; … ;;; 0.07556897739249245 - 0.005237193463258082im 0.012883419937904315 - 0.013906329483862081im … -0.029448019648277923 + 0.06701060465095718im 0.08669552328162125 + 0.04493964037091038im; -0.055187138770570944 - 0.00010279836613594565im -0.009509860999833867 + 0.05362598206975233im … 0.08614567016796143 - 0.0577436291439271im -0.01777313834251349 - 0.122619048717901im; … ; -0.0679668407128396 + 0.049827027741081505im 0.00041827622515472687 + 0.12833719703799504im … 0.08631399273516183 - 0.01998423769422237im 0.0355745610748639 - 0.039680336714538716im; 0.04109121462129467 + 0.1592242371615552im 0.10712776094221022 + 0.06667551518280118im … -0.0742772323626706 - 0.05885183809429407im -0.05614061797593417 + 0.08358650124518884im;;; -0.016200575969838586 - 0.02519537707646929im -0.04390732922106094 + 0.06037078247392756im … 0.07803546215991894 - 0.025097902106753958im 0.057492676301239866 - 0.09412581597134936im; -0.004559285395515856 + 0.08080650195145331im 0.048531090123631465 + 0.053016371603617884im … -0.03534347531135106 - 0.1788292184691694im -0.1101501504050628 - 0.04677090849368133im; … ; 0.015592649324353072 + 0.16903729092582584im 0.12084314779415596 + 0.0866886086567156im … -0.025132631150893477 - 0.04388511414150474im -0.03942384879589825 + 0.035289182283496374im; 0.15344534506857324 + 0.06482254509117848im 0.059409390685419707 - 0.03602760294768781im … -0.05265946553418631 + 0.053354333792356594im 0.07541766997584722 + 0.10169221168550753im;;; -0.034577565430087824 + 0.044195555041337084im 0.027958407266376238 + 0.11998644247086052im … 0.05161436683909821 - 0.12681103573656344im -0.0380327048880586 - 0.10051200917361168im; 0.08867047046157622 + 0.02009377828101222im 0.046801615146533464 + 0.014296449661415765im … -0.10167063536689867 - 0.11366043381287959im -0.04143988793433923 + 0.03827574685870592im; … ; 0.09995378572812359 + 0.052327694526032024im 0.031603622865123235 - 0.03813718248412795im … 0.0006705935957691238 + 0.014401353771837157im 0.01844695396978295 + 0.04153164492154636im; 0.024605493984219302 - 0.04922484388339739im -0.060073922124901924 + 0.03264298996658234im … 0.04747326441804548 + 0.023486094778080745im 0.09489860798128723 - 0.03762594622547386im],)])]), 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 = [7.589784532995424e-5 0.0011262712729506422 … 0.006697037550474232 0.001126271272950649; 0.0011262712729506457 0.0052743344577176835 … 0.005274334457717721 0.0011262712729506457; … ; 0.0066970375504742325 0.0052743344577177225 … 0.02324475419095744 0.012258986825567851; 0.0011262712729506626 0.0011262712729506524 … 0.01225898682556785 0.0037700086302464336;;; 0.0011262712729506468 0.0052743344577176835 … 0.005274334457717732 0.0011262712729506504; 0.005274334457717693 0.014620065305119275 … 0.005274334457717722 0.002588080875116118; … ; 0.005274334457717732 0.0052743344577177225 … 0.01810768664636341 0.008922003045161126; 0.0011262712729506591 0.002588080875116125 … 0.008922003045161126 0.0025880808751161423;;; 0.006697037550474187 0.016412109101968587 … 0.006697037550474226 0.0037700086302464124; 0.016412109101968594 0.03127783931613043 … 0.008922003045161097 0.008922003045161072; … ; 0.006697037550474226 0.008922003045161095 … 0.01647675635976458 0.00892200304516112; 0.0037700086302464267 0.00892200304516108 … 0.008922003045161123 0.0037700086302464284;;; … ;;; 0.019853839853632725 0.01641210910196861 … 0.03715667363500344 0.027190800686436284; 0.016412109101968612 0.014620065305119292 … 0.032301272126158465 0.02232210093188102; … ; 0.03715667363500344 0.032301272126158465 … 0.04629698070019861 0.042636582730391316; 0.027190800686436294 0.022322100931881028 … 0.042636582730391316 0.03477222914137504;;; 0.006697037550474201 0.005274334457717691 … 0.02324475419095742 0.012258986825567815; 0.005274334457717695 0.005274334457717692 … 0.01810768664636337 0.008922003045161086; … ; 0.02324475419095742 0.018107686646363374 … 0.04037111033451013 0.031491603810786147; 0.012258986825567829 0.008922003045161091 … 0.031491603810786147 0.020047163432707963;;; 0.0011262712729506513 0.001126271272950641 … 0.01225898682556784 0.0037700086302464215; 0.0011262712729506507 0.0025880808751161098 … 0.008922003045161107 0.002588080875116125; … ; 0.01225898682556784 0.008922003045161109 … 0.03149160381078616 0.020047163432707977; 0.00377000863024643 0.0025880808751161315 … 0.020047163432707977 0.008952603497124841;;;;], eigenvalues = [[-0.17836835654069796, 0.2624919449895855, 0.2624919449895856, 0.2624919449895859, 0.3546921481671773, 0.35469214816717787, 0.3546921481874547], [-0.12755037618047682, 0.0647532059453683, 0.22545166517255047, 0.22545166517255072, 0.3219776496103732, 0.3892227690838096, 0.38922276908380976], [-0.108187292166367, 0.07755003473325078, 0.17278328011311575, 0.17278328011311594, 0.284351853618106, 0.3305476484311751, 0.5267232426394003], [-0.057773253745497535, 0.012724782204310881, 0.09766073749942258, 0.18417825332814539, 0.3152284179581805, 0.47203121915803475, 0.49791351783793014]], 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 = 0.27342189930384597, n_iter = 9, ψ = Matrix{ComplexF64}[[0.1399450101525815 + 0.9392119469819543im 5.120040632268183e-12 + 8.080310499575847e-13im … -1.2747743365158513e-12 - 1.8245627266170478e-13im 1.4289961854336648e-7 - 1.0357332317907479e-7im; 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0.07475113654475599 + 0.08989345198463548im 0.0010756015035232047 - 0.10011428598966914im … -0.008025605732324075 + 0.1541076180043785im 0.1650232734693447 + 0.40763302693526887im], [-0.8997701766211481 - 0.21685315682344686im 1.6067018079421557e-13 - 1.0738660181770771e-12im … 4.002932043303501e-11 - 3.2910381576073885e-10im 5.48663442896186e-10 + 2.8044364334893484e-9im; -0.05846608250399576 + 0.03575734236105119im -0.03416835167904341 - 0.03945896076324495im … -0.006473068876797626 - 0.02514080841180038im 0.005936629236802253 + 0.002410444537494198im; … ; 0.010299960172271985 + 0.002482388210181284im 2.76241249165346e-12 - 1.1872878909333132e-12im … 3.273155212173745e-10 - 4.418434027861914e-9im 0.0453072577661914 - 0.02964367644137917im; -0.13670166392014235 + 0.0836055365579675im 0.19195837001119237 + 0.22168110014035414im … -0.09277828087871666 - 0.3603423564400317im 0.03391701373425927 - 0.1519142286633342im], [0.7680025424110261 + 0.22156593529219903im -7.353000312500918e-14 + 9.776748985820757e-14im … -0.17212227300245747 - 0.058025122398779876im 5.136813813334995e-6 - 9.21376893655091e-7im; 0.34303318122557663 - 0.18942184588688218im 0.35097827959066846 - 0.5120268195387112im … 0.16305608651152553 - 0.08083580507921576im -1.7452988698216894e-6 + 1.3880592954431868e-7im; … ; -0.012731915459871063 - 0.003673111221399474im -0.0002495697783712116 + 4.657312940631661e-5im … 0.01236483087102666 + 0.004167303589704286im 0.031087576186136674 + 0.034040481794533436im; 0.05873201387854129 - 0.0324316337020107im -0.0030041003105035894 + 0.004382550193141117im … 0.12845091332078654 - 0.06368335064903607im 0.4707495640905756 + 0.021361713171665075im]], n_bands_converge = 4, diagonalization = @NamedTuple{λ::Vector{Vector{Float64}}, X::Vector{Matrix{ComplexF64}}, residual_norms::Vector{Vector{Float64}}, n_iter::Vector{Int64}, converged::Bool, n_matvec::Int64}[(λ = [[-0.17836835654069796, 0.2624919449895855, 0.2624919449895856, 0.2624919449895859, 0.3546921481671773, 0.35469214816717787, 0.3546921481874547], [-0.12755037618047682, 0.0647532059453683, 0.22545166517255047, 0.22545166517255072, 0.3219776496103732, 0.3892227690838096, 0.38922276908380976], [-0.108187292166367, 0.07755003473325078, 0.17278328011311575, 0.17278328011311594, 0.284351853618106, 0.3305476484311751, 0.5267232426394003], [-0.057773253745497535, 0.012724782204310881, 0.09766073749942258, 0.18417825332814539, 0.3152284179581805, 0.47203121915803475, 0.49791351783793014]], X = [[0.1399450101525815 + 0.9392119469819543im 5.120040632268183e-12 + 8.080310499575847e-13im … -1.2747743365158513e-12 - 1.8245627266170478e-13im 1.4289961854336648e-7 - 1.0357332317907479e-7im; 0.0798411911779731 + 0.059133589311639596im 0.06215188841372073 + 0.49247549967912546im … 0.10631714254480418 - 0.22189061502699153im -0.24401306918620855 - 0.27681657106203406im; … ; -0.0017328522620637622 - 0.011629679001883003im -0.015031999216249477 + 0.02967800726610211im … 0.018463257298332297 + 0.02180645620897768im -0.020400538488150575 + 0.05699318382710195im; 0.07984119118188822 + 0.059133589313294856im 0.03224220375429479 - 0.2043177670426948im … 0.345185134500501 - 0.20205975105828972im -0.026954621828354192 + 0.18226008305056304im], [-0.08436988415415282 + 0.9173659679704749im 0.14509854581157683 - 0.14201388551755872im … 1.6223999307622427e-10 - 1.9435984874796835e-10im 3.955539376452932e-11 - 3.2883024438832966e-10im; 0.039993772987407444 + 0.04809529965564528im -9.678839769056719e-5 + 0.009008820926929968im … 1.1829164691425025e-9 + 6.548960256108264e-10im 1.18760205776808e-9 - 3.113447481063974e-10im; … ; 0.0004526290810721967 - 0.004921501542309984im -0.060416600181003435 + 0.05913219938526603im … -0.025926914041590997 + 0.023360146432112018im -0.03879601255599238 + 0.0915741490584438im; 0.07475113654475599 + 0.08989345198463548im 0.0010756015035232047 - 0.10011428598966914im … -0.008025605732324075 + 0.1541076180043785im 0.1650232734693447 + 0.40763302693526887im], [-0.8997701766211481 - 0.21685315682344686im 1.6067018079421557e-13 - 1.0738660181770771e-12im … 4.002932043303501e-11 - 3.2910381576073885e-10im 5.48663442896186e-10 + 2.8044364334893484e-9im; -0.05846608250399576 + 0.03575734236105119im -0.03416835167904341 - 0.03945896076324495im … -0.006473068876797626 - 0.02514080841180038im 0.005936629236802253 + 0.002410444537494198im; … ; 0.010299960172271985 + 0.002482388210181284im 2.76241249165346e-12 - 1.1872878909333132e-12im … 3.273155212173745e-10 - 4.418434027861914e-9im 0.0453072577661914 - 0.02964367644137917im; -0.13670166392014235 + 0.0836055365579675im 0.19195837001119237 + 0.22168110014035414im … -0.09277828087871666 - 0.3603423564400317im 0.03391701373425927 - 0.1519142286633342im], [0.7680025424110261 + 0.22156593529219903im -7.353000312500918e-14 + 9.776748985820757e-14im … -0.17212227300245747 - 0.058025122398779876im 5.136813813334995e-6 - 9.21376893655091e-7im; 0.34303318122557663 - 0.18942184588688218im 0.35097827959066846 - 0.5120268195387112im … 0.16305608651152553 - 0.08083580507921576im -1.7452988698216894e-6 + 1.3880592954431868e-7im; … ; -0.012731915459871063 - 0.003673111221399474im -0.0002495697783712116 + 4.657312940631661e-5im … 0.01236483087102666 + 0.004167303589704286im 0.031087576186136674 + 0.034040481794533436im; 0.05873201387854129 - 0.0324316337020107im -0.0030041003105035894 + 0.004382550193141117im … 0.12845091332078654 - 0.06368335064903607im 0.4707495640905756 + 0.021361713171665075im]], residual_norms = [[0.0, 5.1173260729427494e-11, 2.30407149001784e-11, 7.559072690788203e-11, 2.1908822701418115e-11, 2.3371300491024748e-11, 2.647646249111832e-6], [0.0, 0.0, 4.01160922481543e-11, 4.1139302526931787e-11, 4.7634656865398794e-9, 5.621968795470074e-8, 5.917566853103177e-8], [0.0, 0.0, 0.0, 4.7540232697357106e-11, 1.1106203558954851e-9, 2.7677292287974186e-8, 1.1174129798502812e-6], [0.0, 0.0, 3.199523287117867e-11, 4.074269275151414e-11, 2.6594015191465803e-9, 4.9142318964297525e-5, 1.658033901963555e-5]], n_iter = [3, 3, 3, 3], converged = 1, n_matvec = 104)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21069087913067527, 0.027600105722634452, 0.0023078584361252165, 0.0002582080836886943, 9.567794308050532e-6, 9.844394866165118e-7, 4.3126839893129014e-8, 3.0854223471521096e-9, 9.87860953162273e-11], history_Etot = [-7.905264708538912, -7.910544452892728, -7.91059344934231, -7.91059439325148, -7.910594396444638, -7.910594396488439, -7.910594396488506, -7.910594396488506, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x7bd6ff817425a319, runtime_ns = 0x0000000086c9167c)