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(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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872])], 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872]), 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 = [-0.01267941268173364 - 0.003405209880299849im -0.022794376453876674 + 0.03396762800003076im … -0.04359983808577621 - 0.01510584310019189im -0.02771154583614479 + 0.013291125488747599im; -0.04588737810848642 + 0.010211044465552287im -0.0065784717149657244 + 0.04466753586067841im … -0.0051201559271184605 + 0.0017073620448827716im -0.015399991332407267 - 0.014723392918575428im; … ; 0.010974811012117051 + 0.011337747472680269im 0.014294387705052744 - 0.0043061693836278im … -0.036579139334058736 + 0.0001537496654730481im -0.022456569611562376 + 0.00906331442231112im; 0.00309364125810897 + 0.008847143006878007im -0.004542433801795349 + 0.0021667479503748232im … -0.02777693371683184 - 0.026706948803025606im -0.034658079535688925 - 0.007189092059654404im;;; -0.04371805138500469 + 0.007124379819783528im 0.0065442723093973865 - 0.0027962236214036738im … -0.021633302818830136 + 0.0080009705140906im -0.09246835576849663 - 0.020098196266587806im; -0.027606599546089863 + 0.003351707613004986im 0.0247912513137358 + 0.03683960172127778im … -0.003480336350898503 - 0.014574128011654496im -0.06222098561365285 + 0.006711492160344258im; … ; -0.03282869232552291 - 0.040384960099759275im -0.025903743696946292 - 0.005755173734839917im … -0.07552014891712212 + 0.033286547093229896im -0.020080960972830623 - 0.002686476679413163im; -0.10028230609092575 - 0.014867171232409299im -0.007807952784021688 + 0.020060935589083596im … -0.045196392368124075 + 0.021605900381193473im -0.08339677317020701 - 0.05936666404249063im;;; -0.03437898513634625 + 0.001675951586408958im -0.028845352422230693 - 0.034985370871163504im … -0.07994436842456107 - 0.023406031158140717im -0.1312407971007184 + 0.05194757071512393im; -0.004320930774593522 + 0.020128211274664104im 0.07151763413705582 + 0.0010028071737987927im … -0.0757534635393439 + 0.026258942196088833im -0.04579627880936127 + 0.09263576053327607im; … ; -0.07318316362502345 - 0.01354729118041449im -0.016908289704670967 + 0.008212501843144746im … -0.017189592467731836 - 0.005453360733593728im -0.053019503309993665 - 0.05505817558379639im; -0.08368607870448938 + 0.038403155402501714im -0.00324232049806503 - 0.004963853962199387im … -0.048719294577246636 - 0.042233764751955324im -0.14821947793897794 - 0.028280608435186615im;;; … ;;; -0.1935527798253501 + 0.12460264765397183im -0.020057280767060846 + 0.10574147904635156im … -0.08084961864033655 - 0.11442898311006865im -0.248292144084485 - 0.051884946609688225im; -0.017750536001765682 + 0.06479869115166066im -0.0385592827387462 - 0.05593645873297282im … -0.18743548705780994 - 0.03452407104250611im -0.15702012233528614 + 0.10154199143762686im; … ; 0.026480248129110574 + 0.019234009461154392im -0.04419324016821703 - 0.02156902969138392im … -0.046131095022032526 - 0.007026606462065276im -0.027098937577840668 + 0.09325510779911564im; -0.1419183532699434 - 0.037290529522295196im -0.1284500140600043 + 0.08241600905505841im … -0.02659391179534061 + 0.04138693710361511im -0.026702771297890282 - 0.03858514631818013im;;; -0.023714768936833046 + 0.1058276818300943im -0.013113521806672903 - 0.03621877472356036im … -0.10271993499718912 - 0.03440087402912974im -0.16001209800938004 + 0.08918338048732066im; -0.08304172008540672 - 0.12055464705093691im -0.20162393166041415 - 0.046027756779922754im … -0.06102306552300427 + 0.029905171798513597im -0.012461641221307686 + 0.008482809367776838im; … ; -0.000793293226433546 - 0.010179493989163743im -0.061348121010783005 + 0.043758860456117196im … -0.03135886505788054 + 0.019176094389815497im 0.053586906811988244 + 0.07398163122800336im; -0.12885942309566203 + 0.08677168297986415im -0.008571410732102474 + 0.11565441898625534im … 0.005569709562567443 + 0.022168273224509056im -0.05652766368196843 - 0.020575273251506702im;;; -0.0077830176156234165 - 0.012231553900992195im -0.1022936904475607 - 0.01902939105283033im … 0.02201435700444815 - 0.05759538890754094im -0.028699636745600353 + 0.013533442544455938im; -0.190264433758004 - 0.04327675833913662im -0.1469956126297833 + 0.09669899015876146im … -0.00133680288487938 - 0.06669485556277902im -0.0678987131945421 - 0.08832679627747106im; … ; -0.004564084406816953 + 0.02035498674315167im 0.011729184940555241 + 0.0495485102312878im … 0.01739442336374941 + 0.07248891981088285im 0.07451878679192833 + 0.013912751147176326im; -0.003003013785383195 + 0.07802929477598189im 0.039724550161556904 + 0.02555918840608528im … 0.08760193988585126 + 0.004426891455553191im -0.011298706873429307 - 0.014989845392531183im],)]), 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 0.0074562462324655335 + 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872])], 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872]), 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 = [-0.01267941268173364 - 0.003405209880299849im -0.022794376453876674 + 0.03396762800003076im … -0.04359983808577621 - 0.01510584310019189im -0.02771154583614479 + 0.013291125488747599im; -0.04588737810848642 + 0.010211044465552287im -0.0065784717149657244 + 0.04466753586067841im … -0.0051201559271184605 + 0.0017073620448827716im -0.015399991332407267 - 0.014723392918575428im; … ; 0.010974811012117051 + 0.011337747472680269im 0.014294387705052744 - 0.0043061693836278im … -0.036579139334058736 + 0.0001537496654730481im -0.022456569611562376 + 0.00906331442231112im; 0.00309364125810897 + 0.008847143006878007im -0.004542433801795349 + 0.0021667479503748232im … -0.02777693371683184 - 0.026706948803025606im -0.034658079535688925 - 0.007189092059654404im;;; -0.04371805138500469 + 0.007124379819783528im 0.0065442723093973865 - 0.0027962236214036738im … -0.021633302818830136 + 0.0080009705140906im -0.09246835576849663 - 0.020098196266587806im; -0.027606599546089863 + 0.003351707613004986im 0.0247912513137358 + 0.03683960172127778im … -0.003480336350898503 - 0.014574128011654496im -0.06222098561365285 + 0.006711492160344258im; … ; -0.03282869232552291 - 0.040384960099759275im -0.025903743696946292 - 0.005755173734839917im … -0.07552014891712212 + 0.033286547093229896im -0.020080960972830623 - 0.002686476679413163im; 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-0.017750536001765682 + 0.06479869115166066im -0.0385592827387462 - 0.05593645873297282im … -0.18743548705780994 - 0.03452407104250611im -0.15702012233528614 + 0.10154199143762686im; … ; 0.026480248129110574 + 0.019234009461154392im -0.04419324016821703 - 0.02156902969138392im … -0.046131095022032526 - 0.007026606462065276im -0.027098937577840668 + 0.09325510779911564im; -0.1419183532699434 - 0.037290529522295196im -0.1284500140600043 + 0.08241600905505841im … -0.02659391179534061 + 0.04138693710361511im -0.026702771297890282 - 0.03858514631818013im;;; -0.023714768936833046 + 0.1058276818300943im -0.013113521806672903 - 0.03621877472356036im … -0.10271993499718912 - 0.03440087402912974im -0.16001209800938004 + 0.08918338048732066im; -0.08304172008540672 - 0.12055464705093691im -0.20162393166041415 - 0.046027756779922754im … -0.06102306552300427 + 0.029905171798513597im -0.012461641221307686 + 0.008482809367776838im; … ; -0.000793293226433546 - 0.010179493989163743im -0.061348121010783005 + 0.043758860456117196im … -0.03135886505788054 + 0.019176094389815497im 0.053586906811988244 + 0.07398163122800336im; -0.12885942309566203 + 0.08677168297986415im -0.008571410732102474 + 0.11565441898625534im … 0.005569709562567443 + 0.022168273224509056im -0.05652766368196843 - 0.020575273251506702im;;; -0.0077830176156234165 - 0.012231553900992195im -0.1022936904475607 - 0.01902939105283033im … 0.02201435700444815 - 0.05759538890754094im -0.028699636745600353 + 0.013533442544455938im; -0.190264433758004 - 0.04327675833913662im -0.1469956126297833 + 0.09669899015876146im … -0.00133680288487938 - 0.06669485556277902im -0.0678987131945421 - 0.08832679627747106im; … ; -0.004564084406816953 + 0.02035498674315167im 0.011729184940555241 + 0.0495485102312878im … 0.01739442336374941 + 0.07248891981088285im 0.07451878679192833 + 0.013912751147176326im; -0.003003013785383195 + 0.07802929477598189im 0.039724550161556904 + 0.02555918840608528im … 0.08760193988585126 + 0.004426891455553191im -0.011298706873429307 - 0.014989845392531183im],)]), 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 … -0.038767079080422394 + 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872])], 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872]), 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 = [-0.01267941268173364 - 0.003405209880299849im -0.022794376453876674 + 0.03396762800003076im … -0.04359983808577621 - 0.01510584310019189im -0.02771154583614479 + 0.013291125488747599im; -0.04588737810848642 + 0.010211044465552287im -0.0065784717149657244 + 0.04466753586067841im … -0.0051201559271184605 + 0.0017073620448827716im -0.015399991332407267 - 0.014723392918575428im; … ; 0.010974811012117051 + 0.011337747472680269im 0.014294387705052744 - 0.0043061693836278im … -0.036579139334058736 + 0.0001537496654730481im -0.022456569611562376 + 0.00906331442231112im; 0.00309364125810897 + 0.008847143006878007im -0.004542433801795349 + 0.0021667479503748232im … -0.02777693371683184 - 0.026706948803025606im -0.034658079535688925 - 0.007189092059654404im;;; -0.04371805138500469 + 0.007124379819783528im 0.0065442723093973865 - 0.0027962236214036738im … -0.021633302818830136 + 0.0080009705140906im -0.09246835576849663 - 0.020098196266587806im; -0.027606599546089863 + 0.003351707613004986im 0.0247912513137358 + 0.03683960172127778im … -0.003480336350898503 - 0.014574128011654496im -0.06222098561365285 + 0.006711492160344258im; … ; -0.03282869232552291 - 0.040384960099759275im -0.025903743696946292 - 0.005755173734839917im … -0.07552014891712212 + 0.033286547093229896im -0.020080960972830623 - 0.002686476679413163im; -0.10028230609092575 - 0.014867171232409299im -0.007807952784021688 + 0.020060935589083596im … -0.045196392368124075 + 0.021605900381193473im -0.08339677317020701 - 0.05936666404249063im;;; -0.03437898513634625 + 0.001675951586408958im -0.028845352422230693 - 0.034985370871163504im … -0.07994436842456107 - 0.023406031158140717im -0.1312407971007184 + 0.05194757071512393im; -0.004320930774593522 + 0.020128211274664104im 0.07151763413705582 + 0.0010028071737987927im … -0.0757534635393439 + 0.026258942196088833im -0.04579627880936127 + 0.09263576053327607im; … ; -0.07318316362502345 - 0.01354729118041449im -0.016908289704670967 + 0.008212501843144746im … -0.017189592467731836 - 0.005453360733593728im -0.053019503309993665 - 0.05505817558379639im; -0.08368607870448938 + 0.038403155402501714im -0.00324232049806503 - 0.004963853962199387im … -0.048719294577246636 - 0.042233764751955324im -0.14821947793897794 - 0.028280608435186615im;;; … ;;; -0.1935527798253501 + 0.12460264765397183im -0.020057280767060846 + 0.10574147904635156im … -0.08084961864033655 - 0.11442898311006865im -0.248292144084485 - 0.051884946609688225im; -0.017750536001765682 + 0.06479869115166066im -0.0385592827387462 - 0.05593645873297282im … -0.18743548705780994 - 0.03452407104250611im -0.15702012233528614 + 0.10154199143762686im; … ; 0.026480248129110574 + 0.019234009461154392im -0.04419324016821703 - 0.02156902969138392im … -0.046131095022032526 - 0.007026606462065276im -0.027098937577840668 + 0.09325510779911564im; -0.1419183532699434 - 0.037290529522295196im -0.1284500140600043 + 0.08241600905505841im … -0.02659391179534061 + 0.04138693710361511im -0.026702771297890282 - 0.03858514631818013im;;; -0.023714768936833046 + 0.1058276818300943im -0.013113521806672903 - 0.03621877472356036im … -0.10271993499718912 - 0.03440087402912974im -0.16001209800938004 + 0.08918338048732066im; -0.08304172008540672 - 0.12055464705093691im -0.20162393166041415 - 0.046027756779922754im … -0.06102306552300427 + 0.029905171798513597im -0.012461641221307686 + 0.008482809367776838im; … ; -0.000793293226433546 - 0.010179493989163743im -0.061348121010783005 + 0.043758860456117196im … -0.03135886505788054 + 0.019176094389815497im 0.053586906811988244 + 0.07398163122800336im; -0.12885942309566203 + 0.08677168297986415im -0.008571410732102474 + 0.11565441898625534im … 0.005569709562567443 + 0.022168273224509056im -0.05652766368196843 - 0.020575273251506702im;;; -0.0077830176156234165 - 0.012231553900992195im -0.1022936904475607 - 0.01902939105283033im … 0.02201435700444815 - 0.05759538890754094im -0.028699636745600353 + 0.013533442544455938im; -0.190264433758004 - 0.04327675833913662im -0.1469956126297833 + 0.09669899015876146im … -0.00133680288487938 - 0.06669485556277902im -0.0678987131945421 - 0.08832679627747106im; … ; -0.004564084406816953 + 0.02035498674315167im 0.011729184940555241 + 0.0495485102312878im … 0.01739442336374941 + 0.07248891981088285im 0.07451878679192833 + 0.013912751147176326im; -0.003003013785383195 + 0.07802929477598189im 0.039724550161556904 + 0.02555918840608528im … 0.08760193988585126 + 0.004426891455553191im -0.011298706873429307 - 0.014989845392531183im],)]), 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 + 1.0213144005610528e-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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872])], 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), [-12.247569668739423 -11.100308396758258 … -8.289845772426638 -11.100308396758319; -11.100308396758258 -9.130057825961769 … -9.130057795910476 -11.100308356775281; … ; -8.289845772426638 -9.130057795910476 … -4.1495899216560215 -6.287956198213159; -11.100308396758317 -11.100308356775283 … -6.28795619821316 -9.111848223592952;;; -11.10030839675826 -9.130057825961767 … -9.130057795910478 -11.100308356775283; -9.130057825961769 -6.903159481994573 … -9.13005782731145 -10.05388382656759; … ; -9.130057795910476 -9.13005782731145 … -5.294353669227603 -7.547399206535659; -11.100308356775281 -10.05388382656759 … -7.54739920653566 -10.053883826567695;;; -8.289845772426935 -6.307621931529345 … -8.289845781025889 -9.111848193541622; -6.307621931529347 -4.5166556658274954 … -7.547399237625492 -7.547399206535892; … ; -8.289845781025889 -7.54739923762549 … -5.768969083594548 -7.547399237625563; -9.111848193541622 -7.547399206535892 … -7.547399237625563 -9.11184822494286;;; … ;;; -5.301031718262492 -6.307621955801554 … -2.5497035732874553 -3.849582179400172; -6.307621955801554 -6.903159495221401 … -3.3290606985583495 -4.878419358643301; … ; -2.549703573287455 -3.32906069855835 … -1.2567984709114297 -1.8141947460514474; -3.8495821794001723 -4.878419358643304 … -1.8141947460514474 -2.7147673353342068;;; -8.289845772426638 -9.130057795910476 … -4.149589921656023 -6.287956198213158; -9.130057795910478 -9.130057827311449 … -5.294353669227602 -7.547399206535659; … ; -4.149589921656023 -5.294353669227603 … -1.9094492399258154 -2.8946123678640756; -6.287956198213159 -7.547399206535659 … -2.8946123678640756 -4.485542759385089;;; -11.100308396758319 -11.100308356775283 … -6.28795619821316 -9.11184822359295; -11.100308356775281 -10.053883826567588 … -7.547399206535661 -10.053883826567695; … ; -6.287956198213158 -7.547399206535661 … -2.894612367864075 -4.485542759385088; -9.111848223592952 -10.053883826567695 … -4.485542759385089 -6.871104500149872]), 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 = [-0.01267941268173364 - 0.003405209880299849im -0.022794376453876674 + 0.03396762800003076im … -0.04359983808577621 - 0.01510584310019189im -0.02771154583614479 + 0.013291125488747599im; -0.04588737810848642 + 0.010211044465552287im -0.0065784717149657244 + 0.04466753586067841im … -0.0051201559271184605 + 0.0017073620448827716im -0.015399991332407267 - 0.014723392918575428im; … ; 0.010974811012117051 + 0.011337747472680269im 0.014294387705052744 - 0.0043061693836278im … -0.036579139334058736 + 0.0001537496654730481im -0.022456569611562376 + 0.00906331442231112im; 0.00309364125810897 + 0.008847143006878007im -0.004542433801795349 + 0.0021667479503748232im … -0.02777693371683184 - 0.026706948803025606im -0.034658079535688925 - 0.007189092059654404im;;; -0.04371805138500469 + 0.007124379819783528im 0.0065442723093973865 - 0.0027962236214036738im … -0.021633302818830136 + 0.0080009705140906im -0.09246835576849663 - 0.020098196266587806im; -0.027606599546089863 + 0.003351707613004986im 0.0247912513137358 + 0.03683960172127778im … -0.003480336350898503 - 0.014574128011654496im -0.06222098561365285 + 0.006711492160344258im; … ; -0.03282869232552291 - 0.040384960099759275im -0.025903743696946292 - 0.005755173734839917im … -0.07552014891712212 + 0.033286547093229896im -0.020080960972830623 - 0.002686476679413163im; -0.10028230609092575 - 0.014867171232409299im -0.007807952784021688 + 0.020060935589083596im … -0.045196392368124075 + 0.021605900381193473im -0.08339677317020701 - 0.05936666404249063im;;; 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… ; 0.026480248129110574 + 0.019234009461154392im -0.04419324016821703 - 0.02156902969138392im … -0.046131095022032526 - 0.007026606462065276im -0.027098937577840668 + 0.09325510779911564im; -0.1419183532699434 - 0.037290529522295196im -0.1284500140600043 + 0.08241600905505841im … -0.02659391179534061 + 0.04138693710361511im -0.026702771297890282 - 0.03858514631818013im;;; -0.023714768936833046 + 0.1058276818300943im -0.013113521806672903 - 0.03621877472356036im … -0.10271993499718912 - 0.03440087402912974im -0.16001209800938004 + 0.08918338048732066im; -0.08304172008540672 - 0.12055464705093691im -0.20162393166041415 - 0.046027756779922754im … -0.06102306552300427 + 0.029905171798513597im -0.012461641221307686 + 0.008482809367776838im; … ; -0.000793293226433546 - 0.010179493989163743im -0.061348121010783005 + 0.043758860456117196im … -0.03135886505788054 + 0.019176094389815497im 0.053586906811988244 + 0.07398163122800336im; -0.12885942309566203 + 0.08677168297986415im -0.008571410732102474 + 0.11565441898625534im … 0.005569709562567443 + 0.022168273224509056im -0.05652766368196843 - 0.020575273251506702im;;; -0.0077830176156234165 - 0.012231553900992195im -0.1022936904475607 - 0.01902939105283033im … 0.02201435700444815 - 0.05759538890754094im -0.028699636745600353 + 0.013533442544455938im; -0.190264433758004 - 0.04327675833913662im -0.1469956126297833 + 0.09669899015876146im … -0.00133680288487938 - 0.06669485556277902im -0.0678987131945421 - 0.08832679627747106im; … ; -0.004564084406816953 + 0.02035498674315167im 0.011729184940555241 + 0.0495485102312878im … 0.01739442336374941 + 0.07248891981088285im 0.07451878679192833 + 0.013912751147176326im; -0.003003013785383195 + 0.07802929477598189im 0.039724550161556904 + 0.02555918840608528im … 0.08760193988585126 + 0.004426891455553191im -0.011298706873429307 - 0.014989845392531183im],)])]), 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 = [7.589784541575451e-5 0.0011262712727701653 … 0.0066970375496872 0.0011262712727701822; 0.0011262712727701618 0.005274334457006187 … 0.005274334457006215 0.0011262712727701755; … ; 0.0066970375496872014 0.005274334457006222 … 0.023244754190071687 0.012258986824662749; 0.0011262712727701872 0.0011262712727701687 … 0.012258986824662747 0.003770008629731014;;; 0.0011262712727701683 0.005274334457006197 … 0.005274334457006222 0.0011262712727701748; 0.005274334457006194 0.01462006530365683 … 0.0052743344570062144 0.0025880808747116048; … ; 0.005274334457006224 0.005274334457006218 … 0.01810768664526137 0.008922003044252402; 0.0011262712727701809 0.0025880808747115987 … 0.008922003044252398 0.002588080874711616;;; 0.006697037549687175 0.01641210910051743 … 0.006697037549687196 0.003770008629730992; 0.016412109100517425 0.03127783931384671 … 0.00892200304425237 0.008922003044252357; … ; 0.0066970375496872014 0.008922003044252377 … 0.016476756358597966 0.008922003044252398; 0.0037700086297309996 0.008922003044252355 … 0.008922003044252396 0.003770008629731014;;; … ;;; 0.019853839852283103 0.016412109100517446 … 0.037156673634300204 0.027190800685343294; 0.01641210910051744 0.014620065303656846 … 0.0323012721250321 0.022322100930518767; … ; 0.037156673634300204 0.03230127212503211 … 0.04629698070041389 0.04263658273018326; 0.027190800685343287 0.02232210093051877 … 0.04263658273018326 0.03477222914070708;;; 0.00669703754968718 0.005274334457006198 … 0.02324475419007165 0.012258986824662714; 0.005274334457006188 0.005274334457006184 … 0.01810768664526132 0.008922003044252365; … ; 0.023244754190071656 0.018107686645261332 … 0.04037111033440319 0.03149160381026684; 0.012258986824662716 0.008922003044252362 … 0.03149160381026684 0.020047163431919715;;; 0.0011262712727701692 0.0011262712727701687 … 0.012258986824662726 0.003770008629731001; 0.0011262712727701648 0.0025880808747115783 … 0.00892200304425237 0.002588080874711608; … ; 0.012258986824662728 0.008922003044252374 … 0.03149160381026686 0.02004716343191973; 0.003770008629731005 0.0025880808747116004 … 0.02004716343191973 0.008952603496406553;;;;], eigenvalues = [[-0.1783683565321514, 0.26249194500258316, 0.26249194500258355, 0.26249194500258394, 0.3546921481736016, 0.35469214817360184, 0.35469214818789346], [-0.12755037617116413, 0.06475320595420637, 0.22545166518415977, 0.22545166518416065, 0.3219776496177265, 0.38922276908949666, 0.3892227690894971], [-0.10818729215697034, 0.07755003474512193, 0.1727832801226137, 0.17278328012261382, 0.28435185362079596, 0.3305476484325928, 0.5267232426483524], [-0.05777325373474491, 0.01272478221494966, 0.09766073750494435, 0.18417825333815313, 0.31522841796081674, 0.4720312186148352, 0.4979135176612939]], 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 = 0.2734218993116899, n_iter = 9, ψ = Matrix{ComplexF64}[[-0.8512866129381603 + 0.42073125610759476im -1.4191633140427137e-12 - 9.640278535160684e-13im … 9.519326982788148e-13 - 1.420902891220736e-12im -2.8085755098006095e-7 + 1.982309609308888e-7im; 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-0.2543593974494744 - 0.29808337096909876im 0.20101014154778762 - 0.5873262633936567im … -0.17461348762397746 + 0.05132042900279938im -7.236548392152312e-7 + 6.965295755108977e-7im; … ; -0.0010455154074728522 + 0.013209856733888182im -0.00022797656908724422 + 0.00011171756572343322im … -0.011455317270241473 - 0.006251264537518308im 0.04588328967464691 + 0.004468269210575301im; -0.04354983855167527 - 0.05103598613143856im -0.0017204900240145548 + 0.0050270547011283095im … -0.13759672112261398 + 0.04043929329645658im 0.36394138199497617 - 0.29934370173884284im]], residual_norms = [[0.0, 0.0, 4.5426390029575993e-11, 6.906920603899117e-11, 3.160120408558621e-11, 2.5418811971135307e-11, 4.8799543314366145e-6], [0.0, 0.0, 5.766252414721296e-11, 5.604626436254961e-11, 4.2412499239264705e-9, 6.252356516361512e-8, 6.389458090093474e-8], [6.192834520862165e-11, 3.5298959505947306e-11, 5.2951887709954805e-11, 3.5813987286192315e-11, 1.0235054679413158e-9, 1.838511486331753e-8, 6.421230972988132e-7], [0.0, 0.0, 0.0, 3.2813030472974797e-11, 1.3844972291321535e-9, 1.449652643489148e-5, 9.882545179532594e-6]], n_iter = [5, 3, 2, 3], converged = 1, n_matvec = 109)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.2107011592257052, 0.02762252163694969, 0.0023099273650514338, 0.0002577817791612099, 9.716249974093982e-6, 8.411240145838542e-7, 4.0122382031322004e-8, 3.0756689324012226e-9, 6.450534649391939e-11], history_Etot = [-7.9052669125294734, -7.910544323303576, -7.910593456605042, -7.91059439342637, -7.910594396448392, -7.910594396488426, -7.910594396488505, -7.910594396488508, -7.9105943964885075], occupation_threshold = 1.0e-6, seed = 0xa3884f1ce8eea751, runtime_ns = 0x00000000d8001b91)