Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)(::DFTK.var"#anderson#994"{DFTK.var"#anderson#993#995"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033])], 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), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0190687012343127 + 0.004771202899656138im -0.012619749528771151 + 0.015247830635398968im … 0.023311671265469097 - 0.029973568408900177im 0.01848882580541461 + 0.01098623456256188im; 0.0037552150143294466 + 0.032863985338413504im 0.005929569329336103 + 0.05737342112911388im … -0.028937003124608906 - 0.06335721922077735im -0.003731875201073792 + 0.021868849562539466im; … ; -0.007912177607258451 - 0.019367118127341244im 0.022993866890069277 - 0.012181449890971061im … 0.0493456112927768 + 0.005259704628889134im 0.021504836170110155 - 0.036997804923442026im; 0.02120210672244035 + 0.010874674199919877im 0.02203401343162403 - 0.025481068523455802im … 0.025007223884623925 - 0.01942960025083476im -0.00019933240526499906 - 0.001708935529154301im;;; 0.006135056409017386 - 0.020991150774275547im -0.07638919649405879 + 0.022948382280218692im … -0.0040111181579297675 + 0.021307792291947014im 0.055272551242732226 + 0.07688531198041168im; 0.09132628336268489 - 0.00859357764532577im 0.006726644965952092 + 0.035209160865181645im … -0.011223074494014176 + 0.04798159734879075im 0.10547854410664252 + 0.055138159503579295im; … ; -0.009155491470212634 + 0.05730046176187149im 0.041588449100611796 - 0.03444328470902491im … -0.007295628552337351 - 0.03425290096098114im -0.07287301778435722 + 0.009765827842058912im; 0.055154688897020354 + 0.010242325191812673im -0.05186048943701639 - 0.08332707431696709im … -0.026457770687654616 + 0.01241195507432586im -0.00983639388909906 + 0.0873056047021265im;;; -0.0723976390577072 + 0.018587858727766988im -0.03661448279060864 + 0.10077842629529693im … 0.024827699853155277 + 0.019837745141063366im 0.03313380702877138 - 0.002999874875689222im; 0.0010896258015848023 + 0.045961542013668755im 0.01635029034054198 + 0.0057076044817954185im … 0.05626152931235707 + 0.037935655581052205im 0.09594353219703118 - 0.019486718072892636im; … ; 0.04635657457507069 - 0.020479953412590707im -0.042422993081366225 - 0.0825999324755989im … -0.04015858995778849 + 0.016901411728298704im -0.0018110692761116182 + 0.05894874245757281im; -0.05092508897141704 - 0.08418298123869455im -0.14776536955762987 + 0.011917638349253674im … 0.01004101878108946 + 0.041565908204505585im 0.050229259313263885 + 0.004229316867943669im;;; … ;;; 0.007381843967826741 + 0.0671737945015382im 0.09231563634048219 + 0.04475252527643203im … -0.0200611349161835 + 0.05747672460186015im -0.00547074447129901 + 0.008805155523519405im; 0.024049698414958805 + 0.07311481216935525im 0.0576227846792943 - 0.0025130714393444067im … -0.026973806341687 + 0.028250297667504295im -0.04573193628460072 + 0.041170024921722045im; … ; 0.10589510505845488 - 0.0915291838994668im 0.017542691128801295 - 0.032780590473084195im … 0.07696627461178918 + 0.061557571780474135im 0.17668098856023173 - 0.004893843583363875im; 0.016465904530959946 - 0.009455867931727539im 0.04588292346257862 + 0.04995373512011701im … 0.0006715898982364334 + 0.04193902686292543im 0.06785503562179769 - 0.01725151857031501im;;; 0.07421768679077438 + 0.056465932615337985im 0.08411466928802042 - 0.02360348752731603im … -0.01831229966293625 + 0.005991880412334126im -0.0020547141430703256 + 0.04968676961394976im; 0.023148704220768236 + 0.05759037334823176im 0.004018044935978815 + 0.015144726712013987im … -0.061032439592198943 + 0.0018397775793820847im -0.06214698221078334 + 0.06730625439533873im; … ; 0.03195084645835936 - 0.012540130188519905im 0.07192039790190395 + 0.028965692178892305im … 0.07053318694226196 - 0.0013975258348037246im 0.08456765027236078 - 0.06834794938192706im; 0.09590203777396802 + 0.08315230701065854im 0.15058777548741542 + 0.007254234534851635im … 0.024682178954668493 + 0.004657009057351898im 0.02156885474208425 + 0.02013233248531854im;;; 0.031652217950966996 + 0.024567714365488727im 0.015146029046738584 + 0.03497764760484746im … -0.0447233378116627 - 0.03577629741083346im -0.04855181451924326 + 0.028824906809074596im; 0.009366002509893716 + 0.07578693724243699im 0.013805602267390187 + 0.08069750978795817im … -0.06752447207433171 - 0.014317095213668321im -0.02831546173746595 + 0.045255721754986im; … ; 0.07253382136529421 + 0.009939801423424668im 0.08788961431126249 - 0.02498140315938536im … 0.052710298621208074 - 0.021523024352772896im 0.037541653003892464 - 0.02753475144671006im; 0.08778351291145597 + 0.001962551625076481im 0.06896943326780722 - 0.047911896090433816im … 0.016153981527733955 - 0.05996779757219083im 0.03365316895410303 + 0.008796449469398948im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033])], 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), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0190687012343127 + 0.004771202899656138im -0.012619749528771151 + 0.015247830635398968im … 0.023311671265469097 - 0.029973568408900177im 0.01848882580541461 + 0.01098623456256188im; 0.0037552150143294466 + 0.032863985338413504im 0.005929569329336103 + 0.05737342112911388im … -0.028937003124608906 - 0.06335721922077735im -0.003731875201073792 + 0.021868849562539466im; … ; -0.007912177607258451 - 0.019367118127341244im 0.022993866890069277 - 0.012181449890971061im … 0.0493456112927768 + 0.005259704628889134im 0.021504836170110155 - 0.036997804923442026im; 0.02120210672244035 + 0.010874674199919877im 0.02203401343162403 - 0.025481068523455802im … 0.025007223884623925 - 0.01942960025083476im -0.00019933240526499906 - 0.001708935529154301im;;; 0.006135056409017386 - 0.020991150774275547im -0.07638919649405879 + 0.022948382280218692im … -0.0040111181579297675 + 0.021307792291947014im 0.055272551242732226 + 0.07688531198041168im; 0.09132628336268489 - 0.00859357764532577im 0.006726644965952092 + 0.035209160865181645im … -0.011223074494014176 + 0.04798159734879075im 0.10547854410664252 + 0.055138159503579295im; … ; -0.009155491470212634 + 0.05730046176187149im 0.041588449100611796 - 0.03444328470902491im … -0.007295628552337351 - 0.03425290096098114im -0.07287301778435722 + 0.009765827842058912im; 0.055154688897020354 + 0.010242325191812673im -0.05186048943701639 - 0.08332707431696709im … -0.026457770687654616 + 0.01241195507432586im -0.00983639388909906 + 0.0873056047021265im;;; -0.0723976390577072 + 0.018587858727766988im -0.03661448279060864 + 0.10077842629529693im … 0.024827699853155277 + 0.019837745141063366im 0.03313380702877138 - 0.002999874875689222im; 0.0010896258015848023 + 0.045961542013668755im 0.01635029034054198 + 0.0057076044817954185im … 0.05626152931235707 + 0.037935655581052205im 0.09594353219703118 - 0.019486718072892636im; … ; 0.04635657457507069 - 0.020479953412590707im -0.042422993081366225 - 0.0825999324755989im … -0.04015858995778849 + 0.016901411728298704im -0.0018110692761116182 + 0.05894874245757281im; -0.05092508897141704 - 0.08418298123869455im -0.14776536955762987 + 0.011917638349253674im … 0.01004101878108946 + 0.041565908204505585im 0.050229259313263885 + 0.004229316867943669im;;; … ;;; 0.007381843967826741 + 0.0671737945015382im 0.09231563634048219 + 0.04475252527643203im … -0.0200611349161835 + 0.05747672460186015im -0.00547074447129901 + 0.008805155523519405im; 0.024049698414958805 + 0.07311481216935525im 0.0576227846792943 - 0.0025130714393444067im … -0.026973806341687 + 0.028250297667504295im -0.04573193628460072 + 0.041170024921722045im; … ; 0.10589510505845488 - 0.0915291838994668im 0.017542691128801295 - 0.032780590473084195im … 0.07696627461178918 + 0.061557571780474135im 0.17668098856023173 - 0.004893843583363875im; 0.016465904530959946 - 0.009455867931727539im 0.04588292346257862 + 0.04995373512011701im … 0.0006715898982364334 + 0.04193902686292543im 0.06785503562179769 - 0.01725151857031501im;;; 0.07421768679077438 + 0.056465932615337985im 0.08411466928802042 - 0.02360348752731603im … -0.01831229966293625 + 0.005991880412334126im -0.0020547141430703256 + 0.04968676961394976im; 0.023148704220768236 + 0.05759037334823176im 0.004018044935978815 + 0.015144726712013987im … -0.061032439592198943 + 0.0018397775793820847im -0.06214698221078334 + 0.06730625439533873im; … ; 0.03195084645835936 - 0.012540130188519905im 0.07192039790190395 + 0.028965692178892305im … 0.07053318694226196 - 0.0013975258348037246im 0.08456765027236078 - 0.06834794938192706im; 0.09590203777396802 + 0.08315230701065854im 0.15058777548741542 + 0.007254234534851635im … 0.024682178954668493 + 0.004657009057351898im 0.02156885474208425 + 0.02013233248531854im;;; 0.031652217950966996 + 0.024567714365488727im 0.015146029046738584 + 0.03497764760484746im … -0.0447233378116627 - 0.03577629741083346im -0.04855181451924326 + 0.028824906809074596im; 0.009366002509893716 + 0.07578693724243699im 0.013805602267390187 + 0.08069750978795817im … -0.06752447207433171 - 0.014317095213668321im -0.02831546173746595 + 0.045255721754986im; … ; 0.07253382136529421 + 0.009939801423424668im 0.08788961431126249 - 0.02498140315938536im … 0.052710298621208074 - 0.021523024352772896im 0.037541653003892464 - 0.02753475144671006im; 0.08778351291145597 + 0.001962551625076481im 0.06896943326780722 - 0.047911896090433816im … 0.016153981527733955 - 0.05996779757219083im 0.03365316895410303 + 0.008796449469398948im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033])], 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), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0190687012343127 + 0.004771202899656138im -0.012619749528771151 + 0.015247830635398968im … 0.023311671265469097 - 0.029973568408900177im 0.01848882580541461 + 0.01098623456256188im; 0.0037552150143294466 + 0.032863985338413504im 0.005929569329336103 + 0.05737342112911388im … -0.028937003124608906 - 0.06335721922077735im -0.003731875201073792 + 0.021868849562539466im; … ; -0.007912177607258451 - 0.019367118127341244im 0.022993866890069277 - 0.012181449890971061im … 0.0493456112927768 + 0.005259704628889134im 0.021504836170110155 - 0.036997804923442026im; 0.02120210672244035 + 0.010874674199919877im 0.02203401343162403 - 0.025481068523455802im … 0.025007223884623925 - 0.01942960025083476im -0.00019933240526499906 - 0.001708935529154301im;;; 0.006135056409017386 - 0.020991150774275547im -0.07638919649405879 + 0.022948382280218692im … -0.0040111181579297675 + 0.021307792291947014im 0.055272551242732226 + 0.07688531198041168im; 0.09132628336268489 - 0.00859357764532577im 0.006726644965952092 + 0.035209160865181645im … -0.011223074494014176 + 0.04798159734879075im 0.10547854410664252 + 0.055138159503579295im; … ; -0.009155491470212634 + 0.05730046176187149im 0.041588449100611796 - 0.03444328470902491im … -0.007295628552337351 - 0.03425290096098114im -0.07287301778435722 + 0.009765827842058912im; 0.055154688897020354 + 0.010242325191812673im -0.05186048943701639 - 0.08332707431696709im … -0.026457770687654616 + 0.01241195507432586im -0.00983639388909906 + 0.0873056047021265im;;; -0.0723976390577072 + 0.018587858727766988im -0.03661448279060864 + 0.10077842629529693im … 0.024827699853155277 + 0.019837745141063366im 0.03313380702877138 - 0.002999874875689222im; 0.0010896258015848023 + 0.045961542013668755im 0.01635029034054198 + 0.0057076044817954185im … 0.05626152931235707 + 0.037935655581052205im 0.09594353219703118 - 0.019486718072892636im; … ; 0.04635657457507069 - 0.020479953412590707im -0.042422993081366225 - 0.0825999324755989im … -0.04015858995778849 + 0.016901411728298704im -0.0018110692761116182 + 0.05894874245757281im; -0.05092508897141704 - 0.08418298123869455im -0.14776536955762987 + 0.011917638349253674im … 0.01004101878108946 + 0.041565908204505585im 0.050229259313263885 + 0.004229316867943669im;;; … ;;; 0.007381843967826741 + 0.0671737945015382im 0.09231563634048219 + 0.04475252527643203im … -0.0200611349161835 + 0.05747672460186015im -0.00547074447129901 + 0.008805155523519405im; 0.024049698414958805 + 0.07311481216935525im 0.0576227846792943 - 0.0025130714393444067im … -0.026973806341687 + 0.028250297667504295im -0.04573193628460072 + 0.041170024921722045im; … ; 0.10589510505845488 - 0.0915291838994668im 0.017542691128801295 - 0.032780590473084195im … 0.07696627461178918 + 0.061557571780474135im 0.17668098856023173 - 0.004893843583363875im; 0.016465904530959946 - 0.009455867931727539im 0.04588292346257862 + 0.04995373512011701im … 0.0006715898982364334 + 0.04193902686292543im 0.06785503562179769 - 0.01725151857031501im;;; 0.07421768679077438 + 0.056465932615337985im 0.08411466928802042 - 0.02360348752731603im … -0.01831229966293625 + 0.005991880412334126im -0.0020547141430703256 + 0.04968676961394976im; 0.023148704220768236 + 0.05759037334823176im 0.004018044935978815 + 0.015144726712013987im … -0.061032439592198943 + 0.0018397775793820847im -0.06214698221078334 + 0.06730625439533873im; … ; 0.03195084645835936 - 0.012540130188519905im 0.07192039790190395 + 0.028965692178892305im … 0.07053318694226196 - 0.0013975258348037246im 0.08456765027236078 - 0.06834794938192706im; 0.09590203777396802 + 0.08315230701065854im 0.15058777548741542 + 0.007254234534851635im … 0.024682178954668493 + 0.004657009057351898im 0.02156885474208425 + 0.02013233248531854im;;; 0.031652217950966996 + 0.024567714365488727im 0.015146029046738584 + 0.03497764760484746im … -0.0447233378116627 - 0.03577629741083346im -0.04855181451924326 + 0.028824906809074596im; 0.009366002509893716 + 0.07578693724243699im 0.013805602267390187 + 0.08069750978795817im … -0.06752447207433171 - 0.014317095213668321im -0.02831546173746595 + 0.045255721754986im; … ; 0.07253382136529421 + 0.009939801423424668im 0.08788961431126249 - 0.02498140315938536im … 0.052710298621208074 - 0.021523024352772896im 0.037541653003892464 - 0.02753475144671006im; 0.08778351291145597 + 0.001962551625076481im 0.06896943326780722 - 0.047911896090433816im … 0.016153981527733955 - 0.05996779757219083im 0.03365316895410303 + 0.008796449469398948im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033])], 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), [-12.24756966872216 -11.100308396742143 … -8.289845772412335 -11.100308396742204; -11.100308396742143 -9.130057825947707 … -9.130057795896414 -11.100308356759166; … ; -8.289845772412335 -9.130057795896414 … -4.149589921643049 -6.287956198199108; -11.100308396742202 -11.100308356759168 … -6.287956198199109 -9.111848223577287;;; -11.100308396742145 -9.130057825947706 … -9.130057795896416 -11.100308356759168; -9.130057825947707 -6.9031594819820565 … -9.130057827297389 -10.05388382655203; … ; -9.130057795896414 -9.130057827297389 … -5.294353669214208 -7.547399206521509; -11.100308356759166 -10.05388382655203 … -7.54739920652151 -10.053883826552134;;; -8.289845772412633 -6.307621931516625 … -8.289845781011588 -9.111848193525956; -6.307621931516627 -4.516655665815624 … -7.547399237611341 -7.5473992065217415; … ; -8.289845781011586 -7.547399237611339 … -5.768969083581067 -7.547399237611412; -9.111848193525956 -7.547399206521741 … -7.547399237611413 -9.111848224927193;;; … ;;; -5.301031718249636 -6.307621955788833 … -2.54970357327579 -3.8495821793876126; -6.307621955788833 -6.903159495208885 … -3.329060698546074 -4.878419358630489; … ; -2.5497035732757896 -3.329060698546074 … -1.256798470902286 -1.8141947460408352; -3.849582179387613 -4.878419358630491 … -1.814194746040835 -2.714767335322386;;; -8.289845772412336 -9.130057795896414 … -4.1495899216430505 -6.287956198199107; -9.130057795896416 -9.130057827297387 … -5.294353669214207 -7.547399206521507; … ; -4.14958992164305 -5.294353669214208 … -1.9094492399150709 -2.894612367852017; -6.287956198199108 -7.547399206521507 … -2.8946123678520164 -4.485542759371783;;; -11.100308396742204 -11.100308356759168 … -6.287956198199109 -9.111848223577285; -11.100308356759166 -10.05388382655203 … -7.547399206521511 -10.053883826552134; … ; -6.287956198199107 -7.5473992065215105 … -2.8946123678520164 -4.485542759371782; -9.111848223577287 -10.053883826552134 … -4.485542759371783 -6.871104500135033]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.0190687012343127 + 0.004771202899656138im -0.012619749528771151 + 0.015247830635398968im … 0.023311671265469097 - 0.029973568408900177im 0.01848882580541461 + 0.01098623456256188im; 0.0037552150143294466 + 0.032863985338413504im 0.005929569329336103 + 0.05737342112911388im … -0.028937003124608906 - 0.06335721922077735im -0.003731875201073792 + 0.021868849562539466im; … ; -0.007912177607258451 - 0.019367118127341244im 0.022993866890069277 - 0.012181449890971061im … 0.0493456112927768 + 0.005259704628889134im 0.021504836170110155 - 0.036997804923442026im; 0.02120210672244035 + 0.010874674199919877im 0.02203401343162403 - 0.025481068523455802im … 0.025007223884623925 - 0.01942960025083476im -0.00019933240526499906 - 0.001708935529154301im;;; 0.006135056409017386 - 0.020991150774275547im -0.07638919649405879 + 0.022948382280218692im … -0.0040111181579297675 + 0.021307792291947014im 0.055272551242732226 + 0.07688531198041168im; 0.09132628336268489 - 0.00859357764532577im 0.006726644965952092 + 0.035209160865181645im … -0.011223074494014176 + 0.04798159734879075im 0.10547854410664252 + 0.055138159503579295im; … ; -0.009155491470212634 + 0.05730046176187149im 0.041588449100611796 - 0.03444328470902491im … -0.007295628552337351 - 0.03425290096098114im -0.07287301778435722 + 0.009765827842058912im; 0.055154688897020354 + 0.010242325191812673im -0.05186048943701639 - 0.08332707431696709im … -0.026457770687654616 + 0.01241195507432586im -0.00983639388909906 + 0.0873056047021265im;;; -0.0723976390577072 + 0.018587858727766988im -0.03661448279060864 + 0.10077842629529693im … 0.024827699853155277 + 0.019837745141063366im 0.03313380702877138 - 0.002999874875689222im; 0.0010896258015848023 + 0.045961542013668755im 0.01635029034054198 + 0.0057076044817954185im … 0.05626152931235707 + 0.037935655581052205im 0.09594353219703118 - 0.019486718072892636im; … ; 0.04635657457507069 - 0.020479953412590707im -0.042422993081366225 - 0.0825999324755989im … -0.04015858995778849 + 0.016901411728298704im -0.0018110692761116182 + 0.05894874245757281im; -0.05092508897141704 - 0.08418298123869455im -0.14776536955762987 + 0.011917638349253674im … 0.01004101878108946 + 0.041565908204505585im 0.050229259313263885 + 0.004229316867943669im;;; … ;;; 0.007381843967826741 + 0.0671737945015382im 0.09231563634048219 + 0.04475252527643203im … -0.0200611349161835 + 0.05747672460186015im -0.00547074447129901 + 0.008805155523519405im; 0.024049698414958805 + 0.07311481216935525im 0.0576227846792943 - 0.0025130714393444067im … -0.026973806341687 + 0.028250297667504295im -0.04573193628460072 + 0.041170024921722045im; … ; 0.10589510505845488 - 0.0915291838994668im 0.017542691128801295 - 0.032780590473084195im … 0.07696627461178918 + 0.061557571780474135im 0.17668098856023173 - 0.004893843583363875im; 0.016465904530959946 - 0.009455867931727539im 0.04588292346257862 + 0.04995373512011701im … 0.0006715898982364334 + 0.04193902686292543im 0.06785503562179769 - 0.01725151857031501im;;; 0.07421768679077438 + 0.056465932615337985im 0.08411466928802042 - 0.02360348752731603im … -0.01831229966293625 + 0.005991880412334126im -0.0020547141430703256 + 0.04968676961394976im; 0.023148704220768236 + 0.05759037334823176im 0.004018044935978815 + 0.015144726712013987im … -0.061032439592198943 + 0.0018397775793820847im -0.06214698221078334 + 0.06730625439533873im; … ; 0.03195084645835936 - 0.012540130188519905im 0.07192039790190395 + 0.028965692178892305im … 0.07053318694226196 - 0.0013975258348037246im 0.08456765027236078 - 0.06834794938192706im; 0.09590203777396802 + 0.08315230701065854im 0.15058777548741542 + 0.007254234534851635im … 0.024682178954668493 + 0.004657009057351898im 0.02156885474208425 + 0.02013233248531854im;;; 0.031652217950966996 + 0.024567714365488727im 0.015146029046738584 + 0.03497764760484746im … -0.0447233378116627 - 0.03577629741083346im -0.04855181451924326 + 0.028824906809074596im; 0.009366002509893716 + 0.07578693724243699im 0.013805602267390187 + 0.08069750978795817im … -0.06752447207433171 - 0.014317095213668321im -0.02831546173746595 + 0.045255721754986im; … ; 0.07253382136529421 + 0.009939801423424668im 0.08788961431126249 - 0.02498140315938536im … 0.052710298621208074 - 0.021523024352772896im 0.037541653003892464 - 0.02753475144671006im; 0.08778351291145597 + 0.001962551625076481im 0.06896943326780722 - 0.047911896090433816im … 0.016153981527733955 - 0.05996779757219083im 0.03365316895410303 + 0.008796449469398948im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488505), converged = true, ρ = [7.589784542268034e-5 0.0011262712728487459 … 0.006697037550132542 0.0011262712728487628; 0.001126271272848761 0.0052743344574172615 … 0.005274334457417286 0.001126271272848756; … ; 0.006697037550132545 0.005274334457417285 … 0.023244754191112188 0.012258986825302203; 0.0011262712728487543 0.0011262712728487493 … 0.012258986825302205 0.003770008629932059;;; 0.0011262712728487393 0.005274334457417258 … 0.005274334457417292 0.0011262712728487608; 0.005274334457417269 0.014620065304803798 … 0.005274334457417286 0.002588080874879254; … ; 0.005274334457417295 0.005274334457417286 … 0.01810768664621292 0.008922003044805773; 0.0011262712728487563 0.0025880808748792476 … 0.008922003044805775 0.002588080874879269;;; 0.006697037550132494 0.016412109101683104 … 0.006697037550132535 0.00377000862993205; 0.016412109101683118 0.031277839316036636 … 0.008922003044805749 0.008922003044805733; … ; 0.0066970375501325405 0.008922003044805752 … 0.016476756359523902 0.008922003044805768; 0.003770008629932042 0.008922003044805726 … 0.00892200304480577 0.0037700086299320553;;; … ;;; 0.019853839853478605 0.01641210910168312 … 0.037156673635716474 0.02719080068664546; 0.016412109101683135 0.014620065304803812 … 0.032301272126512424 0.022322100931793314; … ; 0.03715667363571647 0.03230127212651241 … 0.046296980701455555 0.042636582731464055; 0.027190800686645453 0.022322100931793307 … 0.04263658273146406 0.03477222914204288;;; 0.006697037550132502 0.005274334457417261 … 0.023244754191112157 0.012258986825302182; 0.005274334457417275 0.005274334457417267 … 0.01810768664621289 0.008922003044805744; … ; 0.02324475419111216 0.018107686646212887 … 0.04037111033559862 0.031491603811428806; 0.012258986825302173 0.00892200304480574 … 0.03149160381142881 0.020047163432791837;;; 0.0011262712728487422 0.0011262712728487493 … 0.012258986825302189 0.003770008629932052; 0.001126271272848762 0.002588080874879246 … 0.008922003044805756 0.0025880808748792593; … ; 0.012258986825302192 0.008922003044805754 … 0.03149160381142883 0.020047163432791847; 0.003770008629932047 0.0025880808748792524 … 0.02004716343279185 0.008952603496818421;;;;], eigenvalues = [[-0.17836835653959965, 0.26249194499107475, 0.26249194499107475, 0.26249194499107514, 0.3546921481674841, 0.3546921481674848, 0.3546921481675264], [-0.12755037617949008, 0.06475320594656207, 0.22545166517379236, 0.2254516651737928, 0.32197764961113395, 0.38922276908470843, 0.38922276908470876], [-0.10818729216538489, 0.07755003473396715, 0.17278328011441788, 0.1727832801144185, 0.28435185361985543, 0.3305476484331883, 0.526723242639673], [-0.057773253744717874, 0.012724782205164204, 0.09766073750117707, 0.1841782533294134, 0.3152284179599449, 0.47203121858514796, 0.49791351763447256]], 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 = 0.2734218993054653, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.767889213928813 - 0.5586142160369365im 1.0503669377237029e-13 - 1.2110831446233864e-13im … -3.4960595341416125e-11 + 9.598376227159342e-11im 1.916385236580132e-8 - 5.2403088518436704e-8im; 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