Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock{PlaneWaveBasis{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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924])], 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924]), 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 = [-0.06789375639604943 - 0.04480666371250404im -0.08521919650154659 - 0.01047592553323869im … -0.004488787692303517 + 0.08202399366955873im -0.02198453485971827 - 0.03700209186251835im; -0.0814227709670039 + 0.05936244124231003im -0.0290592918357656 + 0.025917114657549534im … 0.011428489367777635 - 0.022785073439317384im -0.10821795658005795 - 0.020438939475324474im; … ; -0.07019565303114257 + 0.03678059093343329im 0.022900452465290565 + 0.026922850115621545im … -0.08786032631141094 - 0.0221187000595413im -0.08981624815525667 - 0.03176647899136395im; 0.024466246302580368 + 0.024617018994739753im 0.01360386588411596 - 0.06472965741326084im … -0.13588381513587328 + 0.09804415810904919im -0.03956436523851339 + 0.06387590836825549im;;; -0.1665124132048798 + 0.02430163455807642im -0.09243673926253143 + 0.08889316520775731im … -0.056513029644217457 - 0.04721672652184497im -0.15919585320003882 - 0.02674196993845421im; -0.03361408352171122 + 0.07093471552419447im -0.023269973881239643 + 0.07460650087028473im … -0.07969597903295145 + 0.010887781631158111im -0.09616756522657938 + 0.10444615115302117im; … ; 0.003958066339518332 - 0.043711136114559804im -0.037271585250330114 - 0.10885090577406983im … -0.1424279472196529 - 0.006956773515651646im -0.07912836162362706 + 0.014339213403201547im; -0.07575835569340508 - 0.11368497496596093im -0.16499231578439488 - 0.05901329198650836im … -0.05254522781100674 + 0.04261623785039762im -0.03974854314398982 - 0.06832504304910796im;;; -0.08125229589792915 + 0.05999795012455344im 0.005472207480778581 + 0.0003945153766135856im … -0.13683329525075974 - 0.058869801115834675im -0.18817846009473707 + 0.04222295580690993im; -0.041861340800917336 + 0.004637781449064182im -0.028856785782346704 - 0.019546743819107815im … -0.08817473868528465 + 0.022522486287113855im -0.05294263844449308 + 0.049157162333086216im; … ; -0.09461006720378451 - 0.15162004543297242im -0.1493284163198278 - 0.062494949147365315im … -0.06811747312363113 + 0.02449270511954099im -0.015725260162335192 - 0.08205375694538845im; -0.2138582489890087 - 0.04360092919238456im -0.10055356912242765 + 0.04475482485402005im … -0.03903549132188966 - 0.06654968387838331im -0.15933999066540774 - 0.14180260065429878im;;; … ;;; -0.02777317809774649 - 0.0024762564278396418im 0.05498222071257101 - 0.06383139721534832im … -0.014797978277238583 - 0.15522971784395717im -0.12768176787501462 - 0.09592252770470763im; 0.03249731699572568 - 0.0499189411959848im -0.013398167426363461 - 0.11801869592917047im … -0.09002472110914182 - 0.07114586499154693im -0.07191252287420388 + 0.015794282807012873im; … ; 0.016385670586482326 - 0.07406791902793376im 0.009008078953265483 + 0.004069163351171572im … 0.13212139641723647 + 0.04141858968747323im 0.11560017948671994 - 0.08247037037562724im; -0.05478196468815093 - 0.06384284292247959im 0.03581788093437339 + 0.003188771326625435im … 0.12253090475930677 - 0.0995823033731314im 0.00429099244704427 - 0.1747437837997053im;;; 0.07866192589498539 - 0.06491741712090764im 0.011322649109128564 - 0.14035985551144733im … -0.1298099999012289 - 0.06309233956646726im -0.030043817379125065 + 0.047954062076068484im; -0.031192355331117687 - 0.15874169699225388im -0.11551763062030126 - 0.09891665393556218im … -0.09639334240875878 + 0.030891115945664946im 0.03485774808602936 - 0.009712128583650656im; … ; 0.0379289551809513 - 0.005606622404337916im 0.04612424130885974 - 0.006952574257811768im … 0.06706308751146943 - 0.015106289549196015im 0.03504011219119094 - 0.01003579462988062im; 0.039786612783910075 + 0.00892225077094715im 0.07601075418555713 - 0.043124324398760044im … -0.011809981197379568 - 0.1037209536206179im -0.053113678268516484 - 0.0342812381996879im;;; 0.003254081314285673 - 0.08709146936522259im -0.04331116847764451 - 0.07521309730297826im … -0.12387438424844815 + 0.08562893110860395im 0.036113170175046394 + 0.02976700941078136im; -0.1355785181956417 - 0.03838917052286255im -0.07771742462265088 + 0.014845384860376756im … -0.014851261146836325 + 0.05981917603837794im -0.02194370963186912 - 0.0720320801586685im; … ; 0.007455228375483631 - 0.021419838906037953im -0.010582623464397532 + 0.013431705824485836im … -0.03487614951864976 + 0.019664402958525895im 0.01956506412988161 + 0.009368684258921822im; 0.03445324743959277 + 0.03632751371648231im 0.05326912813472216 - 0.024498569859132888im … -0.1253715015836408 - 0.010413300372673212im -0.028715547668772736 + 0.05792544703145454im],)]), 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924])], 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924]), 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 = [-0.06789375639604943 - 0.04480666371250404im -0.08521919650154659 - 0.01047592553323869im … -0.004488787692303517 + 0.08202399366955873im -0.02198453485971827 - 0.03700209186251835im; -0.0814227709670039 + 0.05936244124231003im -0.0290592918357656 + 0.025917114657549534im … 0.011428489367777635 - 0.022785073439317384im -0.10821795658005795 - 0.020438939475324474im; … ; -0.07019565303114257 + 0.03678059093343329im 0.022900452465290565 + 0.026922850115621545im … -0.08786032631141094 - 0.0221187000595413im -0.08981624815525667 - 0.03176647899136395im; 0.024466246302580368 + 0.024617018994739753im 0.01360386588411596 - 0.06472965741326084im … -0.13588381513587328 + 0.09804415810904919im -0.03956436523851339 + 0.06387590836825549im;;; -0.1665124132048798 + 0.02430163455807642im -0.09243673926253143 + 0.08889316520775731im … -0.056513029644217457 - 0.04721672652184497im -0.15919585320003882 - 0.02674196993845421im; -0.03361408352171122 + 0.07093471552419447im -0.023269973881239643 + 0.07460650087028473im … -0.07969597903295145 + 0.010887781631158111im -0.09616756522657938 + 0.10444615115302117im; … ; 0.003958066339518332 - 0.043711136114559804im -0.037271585250330114 - 0.10885090577406983im … -0.1424279472196529 - 0.006956773515651646im -0.07912836162362706 + 0.014339213403201547im; -0.07575835569340508 - 0.11368497496596093im -0.16499231578439488 - 0.05901329198650836im … -0.05254522781100674 + 0.04261623785039762im -0.03974854314398982 - 0.06832504304910796im;;; -0.08125229589792915 + 0.05999795012455344im 0.005472207480778581 + 0.0003945153766135856im … -0.13683329525075974 - 0.058869801115834675im -0.18817846009473707 + 0.04222295580690993im; -0.041861340800917336 + 0.004637781449064182im -0.028856785782346704 - 0.019546743819107815im … -0.08817473868528465 + 0.022522486287113855im -0.05294263844449308 + 0.049157162333086216im; … ; -0.09461006720378451 - 0.15162004543297242im -0.1493284163198278 - 0.062494949147365315im … -0.06811747312363113 + 0.02449270511954099im -0.015725260162335192 - 0.08205375694538845im; -0.2138582489890087 - 0.04360092919238456im -0.10055356912242765 + 0.04475482485402005im … -0.03903549132188966 - 0.06654968387838331im -0.15933999066540774 - 0.14180260065429878im;;; … ;;; -0.02777317809774649 - 0.0024762564278396418im 0.05498222071257101 - 0.06383139721534832im … -0.014797978277238583 - 0.15522971784395717im -0.12768176787501462 - 0.09592252770470763im; 0.03249731699572568 - 0.0499189411959848im -0.013398167426363461 - 0.11801869592917047im … -0.09002472110914182 - 0.07114586499154693im -0.07191252287420388 + 0.015794282807012873im; … ; 0.016385670586482326 - 0.07406791902793376im 0.009008078953265483 + 0.004069163351171572im … 0.13212139641723647 + 0.04141858968747323im 0.11560017948671994 - 0.08247037037562724im; -0.05478196468815093 - 0.06384284292247959im 0.03581788093437339 + 0.003188771326625435im … 0.12253090475930677 - 0.0995823033731314im 0.00429099244704427 - 0.1747437837997053im;;; 0.07866192589498539 - 0.06491741712090764im 0.011322649109128564 - 0.14035985551144733im … -0.1298099999012289 - 0.06309233956646726im -0.030043817379125065 + 0.047954062076068484im; -0.031192355331117687 - 0.15874169699225388im -0.11551763062030126 - 0.09891665393556218im … -0.09639334240875878 + 0.030891115945664946im 0.03485774808602936 - 0.009712128583650656im; … ; 0.0379289551809513 - 0.005606622404337916im 0.04612424130885974 - 0.006952574257811768im … 0.06706308751146943 - 0.015106289549196015im 0.03504011219119094 - 0.01003579462988062im; 0.039786612783910075 + 0.00892225077094715im 0.07601075418555713 - 0.043124324398760044im … -0.011809981197379568 - 0.1037209536206179im -0.053113678268516484 - 0.0342812381996879im;;; 0.003254081314285673 - 0.08709146936522259im -0.04331116847764451 - 0.07521309730297826im … -0.12387438424844815 + 0.08562893110860395im 0.036113170175046394 + 0.02976700941078136im; -0.1355785181956417 - 0.03838917052286255im -0.07771742462265088 + 0.014845384860376756im … -0.014851261146836325 + 0.05981917603837794im -0.02194370963186912 - 0.0720320801586685im; … ; 0.007455228375483631 - 0.021419838906037953im -0.010582623464397532 + 0.013431705824485836im … -0.03487614951864976 + 0.019664402958525895im 0.01956506412988161 + 0.009368684258921822im; 0.03445324743959277 + 0.03632751371648231im 0.05326912813472216 - 0.024498569859132888im … -0.1253715015836408 - 0.010413300372673212im -0.028715547668772736 + 0.05792544703145454im],)]), 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924])], 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924]), 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 = [-0.06789375639604943 - 0.04480666371250404im -0.08521919650154659 - 0.01047592553323869im … -0.004488787692303517 + 0.08202399366955873im -0.02198453485971827 - 0.03700209186251835im; -0.0814227709670039 + 0.05936244124231003im -0.0290592918357656 + 0.025917114657549534im … 0.011428489367777635 - 0.022785073439317384im -0.10821795658005795 - 0.020438939475324474im; … ; -0.07019565303114257 + 0.03678059093343329im 0.022900452465290565 + 0.026922850115621545im … -0.08786032631141094 - 0.0221187000595413im -0.08981624815525667 - 0.03176647899136395im; 0.024466246302580368 + 0.024617018994739753im 0.01360386588411596 - 0.06472965741326084im … -0.13588381513587328 + 0.09804415810904919im -0.03956436523851339 + 0.06387590836825549im;;; -0.1665124132048798 + 0.02430163455807642im -0.09243673926253143 + 0.08889316520775731im … -0.056513029644217457 - 0.04721672652184497im -0.15919585320003882 - 0.02674196993845421im; -0.03361408352171122 + 0.07093471552419447im -0.023269973881239643 + 0.07460650087028473im … -0.07969597903295145 + 0.010887781631158111im -0.09616756522657938 + 0.10444615115302117im; … ; 0.003958066339518332 - 0.043711136114559804im -0.037271585250330114 - 0.10885090577406983im … -0.1424279472196529 - 0.006956773515651646im -0.07912836162362706 + 0.014339213403201547im; -0.07575835569340508 - 0.11368497496596093im -0.16499231578439488 - 0.05901329198650836im … -0.05254522781100674 + 0.04261623785039762im -0.03974854314398982 - 0.06832504304910796im;;; -0.08125229589792915 + 0.05999795012455344im 0.005472207480778581 + 0.0003945153766135856im … -0.13683329525075974 - 0.058869801115834675im -0.18817846009473707 + 0.04222295580690993im; -0.041861340800917336 + 0.004637781449064182im -0.028856785782346704 - 0.019546743819107815im … -0.08817473868528465 + 0.022522486287113855im -0.05294263844449308 + 0.049157162333086216im; … ; -0.09461006720378451 - 0.15162004543297242im -0.1493284163198278 - 0.062494949147365315im … -0.06811747312363113 + 0.02449270511954099im -0.015725260162335192 - 0.08205375694538845im; -0.2138582489890087 - 0.04360092919238456im -0.10055356912242765 + 0.04475482485402005im … -0.03903549132188966 - 0.06654968387838331im -0.15933999066540774 - 0.14180260065429878im;;; … ;;; -0.02777317809774649 - 0.0024762564278396418im 0.05498222071257101 - 0.06383139721534832im … -0.014797978277238583 - 0.15522971784395717im -0.12768176787501462 - 0.09592252770470763im; 0.03249731699572568 - 0.0499189411959848im -0.013398167426363461 - 0.11801869592917047im … -0.09002472110914182 - 0.07114586499154693im -0.07191252287420388 + 0.015794282807012873im; … ; 0.016385670586482326 - 0.07406791902793376im 0.009008078953265483 + 0.004069163351171572im … 0.13212139641723647 + 0.04141858968747323im 0.11560017948671994 - 0.08247037037562724im; -0.05478196468815093 - 0.06384284292247959im 0.03581788093437339 + 0.003188771326625435im … 0.12253090475930677 - 0.0995823033731314im 0.00429099244704427 - 0.1747437837997053im;;; 0.07866192589498539 - 0.06491741712090764im 0.011322649109128564 - 0.14035985551144733im … -0.1298099999012289 - 0.06309233956646726im -0.030043817379125065 + 0.047954062076068484im; -0.031192355331117687 - 0.15874169699225388im -0.11551763062030126 - 0.09891665393556218im … -0.09639334240875878 + 0.030891115945664946im 0.03485774808602936 - 0.009712128583650656im; … ; 0.0379289551809513 - 0.005606622404337916im 0.04612424130885974 - 0.006952574257811768im … 0.06706308751146943 - 0.015106289549196015im 0.03504011219119094 - 0.01003579462988062im; 0.039786612783910075 + 0.00892225077094715im 0.07601075418555713 - 0.043124324398760044im … -0.011809981197379568 - 0.1037209536206179im -0.053113678268516484 - 0.0342812381996879im;;; 0.003254081314285673 - 0.08709146936522259im -0.04331116847764451 - 0.07521309730297826im … -0.12387438424844815 + 0.08562893110860395im 0.036113170175046394 + 0.02976700941078136im; -0.1355785181956417 - 0.03838917052286255im -0.07771742462265088 + 0.014845384860376756im … -0.014851261146836325 + 0.05981917603837794im -0.02194370963186912 - 0.0720320801586685im; … ; 0.007455228375483631 - 0.021419838906037953im -0.010582623464397532 + 0.013431705824485836im … -0.03487614951864976 + 0.019664402958525895im 0.01956506412988161 + 0.009368684258921822im; 0.03445324743959277 + 0.03632751371648231im 0.05326912813472216 - 0.024498569859132888im … -0.1253715015836408 - 0.010413300372673212im -0.028715547668772736 + 0.05792544703145454im],)]), 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924])], 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), [-12.247569697876711 -11.100308387032038 … -8.289845769065183 -11.100308387032069; -11.100308387032038 -9.13005781848047 … -9.130057802434644 -11.100308365267042; … ; -8.289845769065183 -9.130057802434642 … -4.149589911943587 -6.287956204738; -11.100308387032067 -11.100308365267042 … -6.287956204738001 -9.111848216110506;;; -11.10030838703204 -9.130057818480468 … -9.130057802434644 -11.100308365267042; -9.130057818480468 -6.903159504365566 … -9.130057819837608 -10.053883816986495; … ; -9.130057802434644 -9.130057819837603 … -5.294353665848159 -7.54739921503583; -11.100308365267042 -10.053883816986495 … -7.54739921503583 -10.053883816986547;;; -8.289845769065328 -6.30762193805537 … -8.289845773668242 -9.111848200064657; -6.307621938055369 -4.516655658353553 … -7.547399231890472 -7.547399215035944; … ; -8.289845773668242 -7.547399231890469 … -5.768969098393991 -7.5473992318905045; -9.111848200064657 -7.547399215035943 … -7.547399231890505 -9.111848217467754;;; … ;;; -5.3010317085339125 -6.307621951397215 … -2.549703579809602 -3.8495821823307708; -6.307621951397215 -6.903159511445415 … -3.3290606941608174 -4.8784193515573975; … ; -2.5497035798096017 -3.3290606941608174 … -1.2567984675330905 -1.8141947489896144; -3.84958218233077 -4.8784193515573975 … -1.8141947489896157 -2.7147673368893237;;; -8.289845769065183 -9.130057802434644 … -4.149589911943587 -6.287956204738; -9.130057802434642 -9.130057819837607 … -5.294353665848158 -7.54739921503583; … ; -4.149589911943587 -5.294353665848158 … -1.9094492500161075 -2.8946123644873474; -6.287956204738 -7.5473992150358304 … -2.8946123644873483 -4.485542751910364;;; -11.100308387032069 -11.100308365267042 … -6.287956204738 -9.111848216110506; -11.100308365267042 -10.053883816986497 … -7.547399215035831 -10.053883816986545; … ; -6.287956204738 -7.547399215035829 … -2.8946123644873474 -4.485542751910364; -9.111848216110506 -10.053883816986545 … -4.485542751910364 -6.871104522518924]), 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 = [-0.06789375639604943 - 0.04480666371250404im -0.08521919650154659 - 0.01047592553323869im … -0.004488787692303517 + 0.08202399366955873im -0.02198453485971827 - 0.03700209186251835im; -0.0814227709670039 + 0.05936244124231003im -0.0290592918357656 + 0.025917114657549534im … 0.011428489367777635 - 0.022785073439317384im -0.10821795658005795 - 0.020438939475324474im; 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… ; 0.016385670586482326 - 0.07406791902793376im 0.009008078953265483 + 0.004069163351171572im … 0.13212139641723647 + 0.04141858968747323im 0.11560017948671994 - 0.08247037037562724im; -0.05478196468815093 - 0.06384284292247959im 0.03581788093437339 + 0.003188771326625435im … 0.12253090475930677 - 0.0995823033731314im 0.00429099244704427 - 0.1747437837997053im;;; 0.07866192589498539 - 0.06491741712090764im 0.011322649109128564 - 0.14035985551144733im … -0.1298099999012289 - 0.06309233956646726im -0.030043817379125065 + 0.047954062076068484im; -0.031192355331117687 - 0.15874169699225388im -0.11551763062030126 - 0.09891665393556218im … -0.09639334240875878 + 0.030891115945664946im 0.03485774808602936 - 0.009712128583650656im; … ; 0.0379289551809513 - 0.005606622404337916im 0.04612424130885974 - 0.006952574257811768im … 0.06706308751146943 - 0.015106289549196015im 0.03504011219119094 - 0.01003579462988062im; 0.039786612783910075 + 0.00892225077094715im 0.07601075418555713 - 0.043124324398760044im … -0.011809981197379568 - 0.1037209536206179im -0.053113678268516484 - 0.0342812381996879im;;; 0.003254081314285673 - 0.08709146936522259im -0.04331116847764451 - 0.07521309730297826im … -0.12387438424844815 + 0.08562893110860395im 0.036113170175046394 + 0.02976700941078136im; -0.1355785181956417 - 0.03838917052286255im -0.07771742462265088 + 0.014845384860376756im … -0.014851261146836325 + 0.05981917603837794im -0.02194370963186912 - 0.0720320801586685im; … ; 0.007455228375483631 - 0.021419838906037953im -0.010582623464397532 + 0.013431705824485836im … -0.03487614951864976 + 0.019664402958525895im 0.01956506412988161 + 0.009368684258921822im; 0.03445324743959277 + 0.03632751371648231im 0.05326912813472216 - 0.024498569859132888im … -0.1253715015836408 - 0.010413300372673212im -0.028715547668772736 + 0.05792544703145454im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488504), converged = true, ρ = [7.58978454104854e-5 0.001126271272854123 … 0.006697037550133042 0.0011262712728541432; 0.0011262712728541382 0.005274334457412354 … 0.005274334457412381 0.0011262712728541517; … ; 0.006697037550133049 0.00527433445741238 … 0.02324475419106674 0.012258986825294535; 0.0011262712728541502 0.0011262712728541467 … 0.012258986825294535 0.003770008629955349;;; 0.001126271272854141 0.005274334457412348 … 0.005274334457412381 0.0011262712728541497; 0.0052743344574123574 0.014620065304717047 … 0.005274334457412372 0.0025880808748925377; … ; 0.005274334457412391 0.005274334457412372 … 0.01810768664616622 0.008922003044798524; 0.0011262712728541543 0.0025880808748925312 … 0.008922003044798526 0.002588080874892554;;; 0.006697037550133019 0.016412109101596867 … 0.006697037550133038 0.003770008629955323; 0.016412109101596885 0.0312778393158038 … 0.00892200304479849 0.008922003044798487; … ; 0.006697037550133045 0.00892200304479849 … 0.016476756359476374 0.00892200304479852; 0.0037700086299553323 0.008922003044798482 … 0.008922003044798522 0.003770008629955344;;; … ;;; 0.019853839853394773 0.016412109101596892 … 0.03715667363564693 0.02719080068656179; 0.0164121091015969 0.014620065304717048 … 0.03230127212640809 0.022322100931700214; … ; 0.03715667363564694 0.032301272126408084 … 0.04629698070150742 0.04263658273145111; 0.027190800686561788 0.02232210093170021 … 0.0426365827314511 0.0347722291419823;;; 0.006697037550133031 0.005274334457412354 … 0.023244754191066717 0.012258986825294511; 0.005274334457412368 0.0052743344574123505 … 0.01810768664616618 0.008922003044798496; … ; 0.023244754191066724 0.018107686646166184 … 0.040371110335597864 0.031491603811393265; 0.012258986825294515 0.008922003044798493 … 0.031491603811393265 0.020047163432768977;;; 0.0011262712728541456 0.0011262712728541356 … 0.012258986825294525 0.0037700086299553397; 0.0011262712728541428 0.002588080874892524 … 0.008922003044798501 0.0025880808748925408; … ; 0.012258986825294535 0.008922003044798501 … 0.03149160381139327 0.020047163432768987; 0.003770008629955342 0.002588080874892534 … 0.02004716343276899 0.008952603496838874;;;;], eigenvalues = [[-0.17836835653897845, 0.262491944991905, 0.2624919449919052, 0.2624919449919056, 0.3546921481679626, 0.3546921481679632, 0.3546921481680069], [-0.12755037617882, 0.06475320594719551, 0.2254516651745405, 0.2254516651745408, 0.32197764961182396, 0.3892227690851148, 0.3892227690851152], [-0.10818729216470983, 0.07755003473480905, 0.17278328011502891, 0.1727832801150291, 0.2843518536201822, 0.3305476484334282, 0.5267232426396347], [-0.057773253743955894, 0.012724782205920314, 0.09766073750157762, 0.18417825333005766, 0.3152284179602586, 0.4720312182501928, 0.49791351761767816]], 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 = 0.2734218993060439, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.7443317121072545 + 0.589638863694489im 1.7612533929783037e-13 + 3.364602014606192e-14im … 1.54848412633839e-11 - 4.693741565507917e-13im 1.5292450473935336e-8 - 4.593619747342624e-10im; 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