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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214])], 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214]), 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 = [-0.00976133636959517 + 0.06778284375385929im 0.06123514077311076 + 0.04278154072115123im … 0.009354240737420971 - 0.01937097775371674im -0.03817011981611754 + 0.02388153897233843im; 0.03721319132747211 + 0.023605514222977776im 0.037933525100561846 - 0.01751002342998141im … -0.05605080855120531 + 0.012919938566554197im -0.00028002890105357885 + 0.0583398357299221im; … ; -0.0029397320169672597 - 0.01928944053752154im -0.03110161386520975 - 0.011248806225371628im … -0.014640879530353854 + 0.057806956846260055im 0.012784614746931499 + 0.03668158471208871im; -0.02526998238194405 + 0.009981905980973853im -0.002287381006310177 + 0.04332394720822475im … 0.03490814313101803 + 0.06598270021641955im 0.023349773916681974 + 0.023446512800190385im;;; 0.03830923611635441 + 0.08740971189497893im 0.06383493086989002 - 0.006679077524551838im … -0.05513707919943722 + 0.03050020833348023im -0.013747417313609428 + 0.05215566745340725im; -0.015740906448426566 - 0.024818709766067225im 0.01921011294335881 - 0.028846959779217283im … 0.03930215505299236 - 0.016100118603504555im -0.001958365952865068 - 0.08539889079455415im; … ; -0.10223884915964364 + 0.02680282433404145im -0.04002137502179607 + 0.08365309301936907im … 0.011755368146327065 + 0.06829309313282253im -0.02272020671290531 + 0.0037596754535678947im; -0.05909112011480822 + 0.12935076501976892im 0.0661196239005879 + 0.10137275717595168im … -0.01942030786906326 + 0.006555270687163141im -0.0886282006477041 + 0.04541003151227249im;;; 0.007630157523618497 + 0.015151095571951396im -0.07129594033346806 + 0.010125135509993728im … -0.020262179695866356 + 0.0687542490653919im 0.008956476346940408 + 0.059227329133674796im; -0.0209429359491467 + 0.009386846177776364im -0.00939440954401417 + 0.025309286598299778im … 0.0006950180123778543 - 0.06184844222631073im -0.06741558744183677 - 0.0354602139420069im; … ; -0.07621478087676864 + 0.14161224417435436im 0.03879949400677019 + 0.08776858215841131im … -0.011755247348606486 + 0.012181055929700927im -0.11218879503017729 + 0.04455171370619501im; 0.035955771645679466 + 0.14672805536448924im 0.02931223719935324 - 0.0023637642533249348im … -0.08546066398687671 + 0.04673599594857516im -0.08167838900140167 + 0.15395178541004156im;;; … ;;; 0.010644904407502334 + 0.055338691363619276im -0.07107354016904092 - 0.037484174819469265im … -0.09446106001263666 + 0.031540753031622834im -0.0837350766385153 + 0.1444386324390125im; -0.008005660428543839 - 0.0013466810778751531im -0.09292884016330678 + 0.02652329770989814im … -0.06488592595296168 + 0.11695117187932377im 0.03500776099883064 + 0.1330487625611165im; … ; -0.05129216547656826 + 0.014665123664184099im 0.022413172138683227 - 0.04159771460973474im … -0.0399773880452453 - 0.07566722254055441im -0.10316442538461035 - 0.039542595882000056im; -0.023263704959630878 + 0.04412195206171622im -0.018410385040455987 - 0.07139471399171052im … -0.05366432588582929 - 0.005850449649096666im -0.10375811286647262 + 0.04229455910751124im;;; -0.01272325563401016 - 0.0060553007238615154im -0.10496920082078603 + 0.027579763647324347im … -0.06834714151095393 + 0.1797014198517109im 0.04458671303005385 + 0.12960947376842316im; -0.10449198181395336 + 0.035010998282773015im -0.06464861080263447 + 0.12483446269551235im … 0.07040158388389496 + 0.15464476845226507im 0.055067682346034534 + 0.027567883030911185im; … ; 0.03325528788629554 - 0.04980268402070419im -0.014857082993132912 - 0.11256587823393695im … -0.03514002540013142 + 0.00502946567713396im 0.008040685415320964 + 0.013120726930727064im; 0.0009789314672109424 - 0.02955679873312629im -0.08341406715754512 - 0.06733737273589274im … -0.06390336676159311 + 0.04594257937949082im -0.022978669538212988 + 0.06872315604311469im;;; -0.061795391553781914 + 0.026602428960400958im -0.01814354588709681 + 0.06574246335524846im … 0.08760856160049735 + 0.13182349826229756im 0.04914997950885629 + 0.02034618510462951im; -0.054774944041575825 + 0.1338506596873458im 0.05057169576338666 + 0.07957238535406295im … 0.06525778585137737 - 0.0067397298682570755im -0.06410653522613906 + 0.02597429491899416im; … ; 0.005795642752853741 - 0.06681254098222497im -0.03183882206376263 - 0.05869436609183115im … 0.02071866292003678 + 0.025343515302063795im 0.031291501604866545 - 0.017589792266436352im; 0.002352488011454941 - 0.01678229603311495im -0.04552941367851354 - 0.0034664739179786283im … -0.013015441673358778 + 0.10748600081533666im 0.028448198115497446 + 0.04348145716019576im],)]), 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214])], 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214]), 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 = [-0.00976133636959517 + 0.06778284375385929im 0.06123514077311076 + 0.04278154072115123im … 0.009354240737420971 - 0.01937097775371674im -0.03817011981611754 + 0.02388153897233843im; 0.03721319132747211 + 0.023605514222977776im 0.037933525100561846 - 0.01751002342998141im … -0.05605080855120531 + 0.012919938566554197im -0.00028002890105357885 + 0.0583398357299221im; … ; -0.0029397320169672597 - 0.01928944053752154im -0.03110161386520975 - 0.011248806225371628im … -0.014640879530353854 + 0.057806956846260055im 0.012784614746931499 + 0.03668158471208871im; -0.02526998238194405 + 0.009981905980973853im -0.002287381006310177 + 0.04332394720822475im … 0.03490814313101803 + 0.06598270021641955im 0.023349773916681974 + 0.023446512800190385im;;; 0.03830923611635441 + 0.08740971189497893im 0.06383493086989002 - 0.006679077524551838im … -0.05513707919943722 + 0.03050020833348023im -0.013747417313609428 + 0.05215566745340725im; -0.015740906448426566 - 0.024818709766067225im 0.01921011294335881 - 0.028846959779217283im … 0.03930215505299236 - 0.016100118603504555im -0.001958365952865068 - 0.08539889079455415im; … ; -0.10223884915964364 + 0.02680282433404145im -0.04002137502179607 + 0.08365309301936907im … 0.011755368146327065 + 0.06829309313282253im -0.02272020671290531 + 0.0037596754535678947im; -0.05909112011480822 + 0.12935076501976892im 0.0661196239005879 + 0.10137275717595168im … -0.01942030786906326 + 0.006555270687163141im -0.0886282006477041 + 0.04541003151227249im;;; 0.007630157523618497 + 0.015151095571951396im -0.07129594033346806 + 0.010125135509993728im … -0.020262179695866356 + 0.0687542490653919im 0.008956476346940408 + 0.059227329133674796im; -0.0209429359491467 + 0.009386846177776364im -0.00939440954401417 + 0.025309286598299778im … 0.0006950180123778543 - 0.06184844222631073im -0.06741558744183677 - 0.0354602139420069im; … ; -0.07621478087676864 + 0.14161224417435436im 0.03879949400677019 + 0.08776858215841131im … -0.011755247348606486 + 0.012181055929700927im -0.11218879503017729 + 0.04455171370619501im; 0.035955771645679466 + 0.14672805536448924im 0.02931223719935324 - 0.0023637642533249348im … -0.08546066398687671 + 0.04673599594857516im -0.08167838900140167 + 0.15395178541004156im;;; … ;;; 0.010644904407502334 + 0.055338691363619276im -0.07107354016904092 - 0.037484174819469265im … -0.09446106001263666 + 0.031540753031622834im -0.0837350766385153 + 0.1444386324390125im; -0.008005660428543839 - 0.0013466810778751531im -0.09292884016330678 + 0.02652329770989814im … -0.06488592595296168 + 0.11695117187932377im 0.03500776099883064 + 0.1330487625611165im; … ; -0.05129216547656826 + 0.014665123664184099im 0.022413172138683227 - 0.04159771460973474im … -0.0399773880452453 - 0.07566722254055441im -0.10316442538461035 - 0.039542595882000056im; -0.023263704959630878 + 0.04412195206171622im -0.018410385040455987 - 0.07139471399171052im … -0.05366432588582929 - 0.005850449649096666im -0.10375811286647262 + 0.04229455910751124im;;; -0.01272325563401016 - 0.0060553007238615154im -0.10496920082078603 + 0.027579763647324347im … -0.06834714151095393 + 0.1797014198517109im 0.04458671303005385 + 0.12960947376842316im; -0.10449198181395336 + 0.035010998282773015im -0.06464861080263447 + 0.12483446269551235im … 0.07040158388389496 + 0.15464476845226507im 0.055067682346034534 + 0.027567883030911185im; … ; 0.03325528788629554 - 0.04980268402070419im -0.014857082993132912 - 0.11256587823393695im … -0.03514002540013142 + 0.00502946567713396im 0.008040685415320964 + 0.013120726930727064im; 0.0009789314672109424 - 0.02955679873312629im -0.08341406715754512 - 0.06733737273589274im … -0.06390336676159311 + 0.04594257937949082im -0.022978669538212988 + 0.06872315604311469im;;; -0.061795391553781914 + 0.026602428960400958im -0.01814354588709681 + 0.06574246335524846im … 0.08760856160049735 + 0.13182349826229756im 0.04914997950885629 + 0.02034618510462951im; -0.054774944041575825 + 0.1338506596873458im 0.05057169576338666 + 0.07957238535406295im … 0.06525778585137737 - 0.0067397298682570755im -0.06410653522613906 + 0.02597429491899416im; … ; 0.005795642752853741 - 0.06681254098222497im -0.03183882206376263 - 0.05869436609183115im … 0.02071866292003678 + 0.025343515302063795im 0.031291501604866545 - 0.017589792266436352im; 0.002352488011454941 - 0.01678229603311495im -0.04552941367851354 - 0.0034664739179786283im … -0.013015441673358778 + 0.10748600081533666im 0.028448198115497446 + 0.04348145716019576im],)]), 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214])], 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214]), 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 = [-0.00976133636959517 + 0.06778284375385929im 0.06123514077311076 + 0.04278154072115123im … 0.009354240737420971 - 0.01937097775371674im -0.03817011981611754 + 0.02388153897233843im; 0.03721319132747211 + 0.023605514222977776im 0.037933525100561846 - 0.01751002342998141im … -0.05605080855120531 + 0.012919938566554197im -0.00028002890105357885 + 0.0583398357299221im; … ; -0.0029397320169672597 - 0.01928944053752154im -0.03110161386520975 - 0.011248806225371628im … -0.014640879530353854 + 0.057806956846260055im 0.012784614746931499 + 0.03668158471208871im; -0.02526998238194405 + 0.009981905980973853im -0.002287381006310177 + 0.04332394720822475im … 0.03490814313101803 + 0.06598270021641955im 0.023349773916681974 + 0.023446512800190385im;;; 0.03830923611635441 + 0.08740971189497893im 0.06383493086989002 - 0.006679077524551838im … -0.05513707919943722 + 0.03050020833348023im -0.013747417313609428 + 0.05215566745340725im; -0.015740906448426566 - 0.024818709766067225im 0.01921011294335881 - 0.028846959779217283im … 0.03930215505299236 - 0.016100118603504555im -0.001958365952865068 - 0.08539889079455415im; … ; -0.10223884915964364 + 0.02680282433404145im -0.04002137502179607 + 0.08365309301936907im … 0.011755368146327065 + 0.06829309313282253im -0.02272020671290531 + 0.0037596754535678947im; -0.05909112011480822 + 0.12935076501976892im 0.0661196239005879 + 0.10137275717595168im … -0.01942030786906326 + 0.006555270687163141im -0.0886282006477041 + 0.04541003151227249im;;; 0.007630157523618497 + 0.015151095571951396im -0.07129594033346806 + 0.010125135509993728im … -0.020262179695866356 + 0.0687542490653919im 0.008956476346940408 + 0.059227329133674796im; -0.0209429359491467 + 0.009386846177776364im -0.00939440954401417 + 0.025309286598299778im … 0.0006950180123778543 - 0.06184844222631073im -0.06741558744183677 - 0.0354602139420069im; … ; -0.07621478087676864 + 0.14161224417435436im 0.03879949400677019 + 0.08776858215841131im … -0.011755247348606486 + 0.012181055929700927im -0.11218879503017729 + 0.04455171370619501im; 0.035955771645679466 + 0.14672805536448924im 0.02931223719935324 - 0.0023637642533249348im … -0.08546066398687671 + 0.04673599594857516im -0.08167838900140167 + 0.15395178541004156im;;; … ;;; 0.010644904407502334 + 0.055338691363619276im -0.07107354016904092 - 0.037484174819469265im … -0.09446106001263666 + 0.031540753031622834im -0.0837350766385153 + 0.1444386324390125im; -0.008005660428543839 - 0.0013466810778751531im -0.09292884016330678 + 0.02652329770989814im … -0.06488592595296168 + 0.11695117187932377im 0.03500776099883064 + 0.1330487625611165im; … ; -0.05129216547656826 + 0.014665123664184099im 0.022413172138683227 - 0.04159771460973474im … -0.0399773880452453 - 0.07566722254055441im -0.10316442538461035 - 0.039542595882000056im; -0.023263704959630878 + 0.04412195206171622im -0.018410385040455987 - 0.07139471399171052im … -0.05366432588582929 - 0.005850449649096666im -0.10375811286647262 + 0.04229455910751124im;;; -0.01272325563401016 - 0.0060553007238615154im -0.10496920082078603 + 0.027579763647324347im … -0.06834714151095393 + 0.1797014198517109im 0.04458671303005385 + 0.12960947376842316im; -0.10449198181395336 + 0.035010998282773015im -0.06464861080263447 + 0.12483446269551235im … 0.07040158388389496 + 0.15464476845226507im 0.055067682346034534 + 0.027567883030911185im; … ; 0.03325528788629554 - 0.04980268402070419im -0.014857082993132912 - 0.11256587823393695im … -0.03514002540013142 + 0.00502946567713396im 0.008040685415320964 + 0.013120726930727064im; 0.0009789314672109424 - 0.02955679873312629im -0.08341406715754512 - 0.06733737273589274im … -0.06390336676159311 + 0.04594257937949082im -0.022978669538212988 + 0.06872315604311469im;;; -0.061795391553781914 + 0.026602428960400958im -0.01814354588709681 + 0.06574246335524846im … 0.08760856160049735 + 0.13182349826229756im 0.04914997950885629 + 0.02034618510462951im; -0.054774944041575825 + 0.1338506596873458im 0.05057169576338666 + 0.07957238535406295im … 0.06525778585137737 - 0.0067397298682570755im -0.06410653522613906 + 0.02597429491899416im; … ; 0.005795642752853741 - 0.06681254098222497im -0.03183882206376263 - 0.05869436609183115im … 0.02071866292003678 + 0.025343515302063795im 0.031291501604866545 - 0.017589792266436352im; 0.002352488011454941 - 0.01678229603311495im -0.04552941367851354 - 0.0034664739179786283im … -0.013015441673358778 + 0.10748600081533666im 0.028448198115497446 + 0.04348145716019576im],)]), 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214])], 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), [-12.247569697879287 -11.10030838703127 … -8.289845769064536 -11.100308387031301; -11.100308387031271 -9.130057818479859 … -9.130057802434033 -11.100308365266274; … ; -8.289845769064536 -9.130057802434031 … -4.1495899119433 -6.28795620473748; -11.1003083870313 -11.100308365266274 … -6.287956204737481 -9.111848216109555;;; -11.100308387031273 -9.130057818479857 … -9.130057802434033 -11.100308365266272; -9.130057818479857 -6.903159504365319 … -9.130057819836997 -10.053883816985621; … ; -9.130057802434035 -9.130057819836992 … -5.294353665847811 -7.547399215035254; -11.100308365266274 -10.053883816985621 … -7.547399215035254 -10.053883816985675;;; -8.289845769064682 -6.3076219380551155 … -8.289845773667595 -9.111848200063708; -6.307621938055114 -4.516655658353545 … -7.547399231889896 -7.547399215035369; … ; -8.289845773667595 -7.5473992318898935 … -5.768969098393626 -7.547399231889929; -9.111848200063708 -7.547399215035368 … -7.54739923188993 -9.111848217466806;;; … ;;; -5.301031708533664 -6.3076219513969605 … -2.549703579809442 -3.8495821823305687; -6.3076219513969605 -6.9031595114451685 … -3.329060694160656 -4.878419351557172; … ; -2.5497035798094414 -3.329060694160656 … -1.256798467532895 -1.8141947489894419; -3.8495821823305683 -4.878419351557172 … -1.8141947489894434 -2.714767336889149;;; -8.289845769064536 -9.130057802434033 … -4.149589911943299 -6.287956204737479; -9.130057802434031 -9.130057819836995 … -5.29435366584781 -7.547399215035254; … ; -4.1495899119433 -5.294353665847811 … -1.9094492500159204 -2.894612364487131; -6.287956204737479 -7.547399215035255 … -2.894612364487132 -4.485542751910008;;; -11.100308387031301 -11.100308365266272 … -6.287956204737479 -9.111848216109557; -11.100308365266272 -10.053883816985623 … -7.547399215035256 -10.053883816985671; … ; -6.28795620473748 -7.547399215035253 … -2.8946123644871316 -4.485542751910008; -9.111848216109557 -10.053883816985671 … -4.485542751910008 -6.871104522518214]), 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 = [-0.00976133636959517 + 0.06778284375385929im 0.06123514077311076 + 0.04278154072115123im … 0.009354240737420971 - 0.01937097775371674im -0.03817011981611754 + 0.02388153897233843im; 0.03721319132747211 + 0.023605514222977776im 0.037933525100561846 - 0.01751002342998141im … -0.05605080855120531 + 0.012919938566554197im -0.00028002890105357885 + 0.0583398357299221im; … ; -0.0029397320169672597 - 0.01928944053752154im -0.03110161386520975 - 0.011248806225371628im … -0.014640879530353854 + 0.057806956846260055im 0.012784614746931499 + 0.03668158471208871im; -0.02526998238194405 + 0.009981905980973853im -0.002287381006310177 + 0.04332394720822475im … 0.03490814313101803 + 0.06598270021641955im 0.023349773916681974 + 0.023446512800190385im;;; 0.03830923611635441 + 0.08740971189497893im 0.06383493086989002 - 0.006679077524551838im … -0.05513707919943722 + 0.03050020833348023im -0.013747417313609428 + 0.05215566745340725im; -0.015740906448426566 - 0.024818709766067225im 0.01921011294335881 - 0.028846959779217283im … 0.03930215505299236 - 0.016100118603504555im -0.001958365952865068 - 0.08539889079455415im; … ; -0.10223884915964364 + 0.02680282433404145im -0.04002137502179607 + 0.08365309301936907im … 0.011755368146327065 + 0.06829309313282253im -0.02272020671290531 + 0.0037596754535678947im; -0.05909112011480822 + 0.12935076501976892im 0.0661196239005879 + 0.10137275717595168im … -0.01942030786906326 + 0.006555270687163141im -0.0886282006477041 + 0.04541003151227249im;;; 0.007630157523618497 + 0.015151095571951396im -0.07129594033346806 + 0.010125135509993728im … -0.020262179695866356 + 0.0687542490653919im 0.008956476346940408 + 0.059227329133674796im; -0.0209429359491467 + 0.009386846177776364im -0.00939440954401417 + 0.025309286598299778im … 0.0006950180123778543 - 0.06184844222631073im -0.06741558744183677 - 0.0354602139420069im; … ; -0.07621478087676864 + 0.14161224417435436im 0.03879949400677019 + 0.08776858215841131im … -0.011755247348606486 + 0.012181055929700927im -0.11218879503017729 + 0.04455171370619501im; 0.035955771645679466 + 0.14672805536448924im 0.02931223719935324 - 0.0023637642533249348im … -0.08546066398687671 + 0.04673599594857516im -0.08167838900140167 + 0.15395178541004156im;;; … ;;; 0.010644904407502334 + 0.055338691363619276im -0.07107354016904092 - 0.037484174819469265im … -0.09446106001263666 + 0.031540753031622834im -0.0837350766385153 + 0.1444386324390125im; -0.008005660428543839 - 0.0013466810778751531im -0.09292884016330678 + 0.02652329770989814im … -0.06488592595296168 + 0.11695117187932377im 0.03500776099883064 + 0.1330487625611165im; … ; -0.05129216547656826 + 0.014665123664184099im 0.022413172138683227 - 0.04159771460973474im … -0.0399773880452453 - 0.07566722254055441im -0.10316442538461035 - 0.039542595882000056im; -0.023263704959630878 + 0.04412195206171622im -0.018410385040455987 - 0.07139471399171052im … -0.05366432588582929 - 0.005850449649096666im -0.10375811286647262 + 0.04229455910751124im;;; -0.01272325563401016 - 0.0060553007238615154im -0.10496920082078603 + 0.027579763647324347im … -0.06834714151095393 + 0.1797014198517109im 0.04458671303005385 + 0.12960947376842316im; -0.10449198181395336 + 0.035010998282773015im -0.06464861080263447 + 0.12483446269551235im … 0.07040158388389496 + 0.15464476845226507im 0.055067682346034534 + 0.027567883030911185im; … ; 0.03325528788629554 - 0.04980268402070419im -0.014857082993132912 - 0.11256587823393695im … -0.03514002540013142 + 0.00502946567713396im 0.008040685415320964 + 0.013120726930727064im; 0.0009789314672109424 - 0.02955679873312629im -0.08341406715754512 - 0.06733737273589274im … -0.06390336676159311 + 0.04594257937949082im -0.022978669538212988 + 0.06872315604311469im;;; -0.061795391553781914 + 0.026602428960400958im -0.01814354588709681 + 0.06574246335524846im … 0.08760856160049735 + 0.13182349826229756im 0.04914997950885629 + 0.02034618510462951im; -0.054774944041575825 + 0.1338506596873458im 0.05057169576338666 + 0.07957238535406295im … 0.06525778585137737 - 0.0067397298682570755im -0.06410653522613906 + 0.02597429491899416im; … ; 0.005795642752853741 - 0.06681254098222497im -0.03183882206376263 - 0.05869436609183115im … 0.02071866292003678 + 0.025343515302063795im 0.031291501604866545 - 0.017589792266436352im; 0.002352488011454941 - 0.01678229603311495im -0.04552941367851354 - 0.0034664739179786283im … -0.013015441673358778 + 0.10748600081533666im 0.028448198115497446 + 0.04348145716019576im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.9105943964885075), converged = true, ρ = [7.589784542274283e-5 0.0011262712728408422 … 0.006697037550099758 0.0011262712728408574; 0.0011262712728408557 0.005274334457388058 … 0.00527433445738809 0.0011262712728408592; … ; 0.0066970375500997785 0.005274334457388092 … 0.02324475419105924 0.012258986825259648; 0.001126271272840876 0.0011262712728408641 … 0.012258986825259641 0.0037700086299122084;;; 0.0011262712728408572 0.005274334457388054 … 0.00527433445738809 0.0011262712728408535; 0.00527433445738806 0.014620065304736186 … 0.005274334457388094 0.002588080874863607; … ; 0.005274334457388111 0.005274334457388097 … 0.018107686646156213 0.008922003044766594; 0.0011262712728408722 0.002588080874863614 … 0.00892200304476659 0.0025880808748636307;;; 0.006697037550099733 0.01641210910161416 … 0.006697037550099755 0.0037700086299121797; 0.01641210910161417 0.0312778393159189 … 0.008922003044766568 0.008922003044766555; … ; 0.006697037550099775 0.008922003044766572 … 0.016476756359466525 0.00892200304476659; 0.003770008629912195 0.008922003044766558 … 0.008922003044766586 0.0037700086299122036;;; … ;;; 0.019853839853410063 0.01641210910161418 … 0.03715667363566178 0.027190800686580384; 0.016412109101614187 0.014620065304736193 … 0.032301272126440704 0.02232210093172153; … ; 0.037156673635661795 0.032301272126440704 … 0.046296980701444064 0.042636582731432185; 0.027190800686580398 0.02232210093172154 … 0.04263658273143218 0.03477222914199166;;; 0.006697037550099737 0.005274334457388051 … 0.023244754191059196 0.012258986825259596; 0.0052743344573880566 0.005274334457388062 … 0.01810768664615617 0.008922003044766558; … ; 0.023244754191059216 0.018107686646156175 … 0.040371110335571905 0.031491603811386; 0.012258986825259612 0.008922003044766565 … 0.031491603811385986 0.020047163432746085;;; 0.0011262712728408576 0.0011262712728408444 … 0.012258986825259619 0.003770008629912182; 0.0011262712728408511 0.0025880808748635965 … 0.008922003044766574 0.0025880808748636095; … ; 0.01225898682525964 0.008922003044766577 … 0.031491603811386014 0.020047163432746106; 0.0037700086299122006 0.002588080874863616 … 0.020047163432746096 0.008952603496786624;;;;], eigenvalues = [[-0.17836835653925073, 0.2624919449915483, 0.2624919449915487, 0.2624919449915491, 0.3546921481678338, 0.3546921481678344, 0.35469214816784006], [-0.12755037617909956, 0.06475320594691973, 0.2254516651742374, 0.22545166517423798, 0.32197764961154757, 0.3892227690849602, 0.3892227690849609], [-0.10818729216499069, 0.07755003473449408, 0.1727832801147675, 0.17278328011476785, 0.28435185361996845, 0.3305476484332198, 0.526723242638981], [-0.0577732537442503, 0.012724782205624525, 0.09766073750134695, 0.18417825332978854, 0.3152284179600459, 0.4720312183132768, 0.4979135175861899]], 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 = 0.2734218993057588, n_iter = 10, ψ = Matrix{ComplexF64}[[0.9493500723732411 + 0.020931490922706707im -4.098061024516587e-13 - 6.230097677671582e-14im … 3.3383181714493614e-10 - 2.70758053959149e-10im -2.5906703956527046e-8 + 2.1113643949916274e-8im; 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