Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 3}}}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957])], 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), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957]), 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 = [-0.001723758665827821 + 0.008491748840576031im -0.029138707691871105 + 0.011518440722619306im … 0.039565865627561855 + 0.06008127216120614im 0.008323592182676517 + 0.023739027691105676im; -0.016952320902635244 + 0.020960874633572192im -0.02310912235431259 + 0.03139492526746987im … 0.06412348320181552 + 0.05023925448902277im 0.025092224172112897 + 0.034145322956770495im; … ; -0.02459544429985164 + 0.0313690339408695im 0.022666461226983195 + 0.03081821374956768im … -0.004250603987830053 - 0.020805972242286138im -0.01798759026711407 - 0.0239245525965613im; -0.011186634538214755 + 0.016202511311721145im -0.023693732079246466 + 0.00459436801937766im … -0.015570331511561918 + 0.03009558921947692im -0.013390940056110403 + 0.017958546857728873im;;; 0.013445192362587767 + 0.010569804024132018im 0.03740982052446798 - 0.08223745694414805im … -0.02181434320094397 - 0.010829542557289854im -0.08473834460394764 + 0.010916599042457356im; 0.026696782110724505 + 0.06604844917868265im -0.018527644122744408 - 0.07898110879708445im … -0.06318647825352595 + 0.049155565873016914im -0.07278026195788648 + 0.12017513011043941im; … ; 0.02109158912835609 + 0.0026737745261462033im 0.035525908015883845 - 0.008378871523994053im … 0.009552278859971442 - 0.01858456575495655im -0.001925653792871634 - 0.033810876241277356im; -0.005962586285594644 - 0.013548879983459855im 0.047695769732512654 - 0.01876737908145628im … 0.004357931755160171 - 0.010339769025923118im -0.026374405966535393 - 0.03555071134086417im;;; 0.03722964113271283 - 0.043784536492420034im -0.002216977576220876 - 0.1095675169145051im … -0.05857064406932645 + 0.029385694350215326im -0.03956416207631473 + 0.044036132819749586im; 0.012486365770085375 - 0.04402272024244919im -0.05371551967478436 - 0.04923240381622401im … -0.03546833457556894 + 0.09787598375235426im 0.015432513580335247 + 0.09186533382970077im; … ; 0.054853352697943766 - 0.009303966657941152im 0.05114167176143834 - 0.033485356872436325im … -0.005685758437945672 - 0.0405499989740169im -0.0013642212032584922 - 0.010474764439312195im; 0.04795334000507201 - 0.034882101725561526im 0.04662160908663071 - 0.06146976049149025im … -0.03489269717301776 - 0.024664170677016317im -0.01195966766048374 - 0.008099707812802325im;;; … ;;; -0.13745884509067866 + 0.07064460039222079im -0.08718129585129822 + 0.15605793790315498im … 0.03650045053327157 + 0.08250018393139569im -0.011855447555486561 + 0.020945469076157103im; -0.08422584806562412 + 0.11275947592967651im -0.025722311891193797 + 0.08050052586191596im … -0.001295631814169681 - 0.016699679456900204im -0.08848737132391145 + 0.027806816689100428im; … ; 0.022478265592360915 + 0.15732434506060958im -0.040068836955435436 + 0.03350605736606632im … -0.14994366661746228 + 0.041331088886911956im -0.12091731179686609 + 0.22372958371729557im; -0.03336463928777951 + 0.03964984850661579im -0.13617605848987088 + 0.09234836161608186im … -0.07959342773132891 + 0.1571735419665748im 0.021209591768868403 + 0.15979970331570625im;;; -0.10817163175550193 + 0.16617924243547413im -0.007072678080498592 + 0.1528789042138869im … 0.05053016396106759 + 0.013969270595173977im -0.07285116270623816 + 0.024848448991926723im; 0.0015776294067661473 + 0.1274836424970413im -0.030644789100429306 + 0.045483578244105816im … -0.04057022492671122 + 0.03062909887918816im -0.05973290778353045 + 0.11600563253941526im; … ; -0.021214087233461507 + 0.017774949965461598im -0.12782164254123524 + 0.08646826462086944im … -0.057759854007538254 + 0.15092969280595991im 0.0475795702849276 + 0.14615175789901189im; -0.15628323254459608 + 0.06303947272942156im -0.10326666921297115 + 0.20285384329382491im … 0.0565061385411968 + 0.09260735801297115im 0.025094662204098814 + 0.016559114341953646im;;; 0.010095147948700811 + 0.14309964575559786im -0.01737069857951283 + 0.03895954349997369im … 0.009998132600416446 + 0.03753480630528466im -0.0367217328484122 + 0.09814181135974205im; 0.044063018541965496 + 0.03685995608056471im -0.06431156069848049 + 0.043988523017015176im … 0.028949411837309497 + 0.11036573902994343im 0.057714154575076525 + 0.11468618943988047im; … ; -0.11883350627170589 + 0.0318390290288709im -0.05357284909944132 + 0.13415976451971726im … 0.046047478439291925 + 0.0287731883357765im 0.00014236159210782168 - 0.023629009152319524im; -0.08987155580975803 + 0.12692139705845698im 0.0010924932728958794 + 0.12478682742601852im … 0.021265434671264447 + 0.007746510508559517im -0.06728596026959079 + 0.009685674800052585im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 3}}}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957])], 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), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957]), 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 = [-0.001723758665827821 + 0.008491748840576031im -0.029138707691871105 + 0.011518440722619306im … 0.039565865627561855 + 0.06008127216120614im 0.008323592182676517 + 0.023739027691105676im; -0.016952320902635244 + 0.020960874633572192im -0.02310912235431259 + 0.03139492526746987im … 0.06412348320181552 + 0.05023925448902277im 0.025092224172112897 + 0.034145322956770495im; … ; -0.02459544429985164 + 0.0313690339408695im 0.022666461226983195 + 0.03081821374956768im … -0.004250603987830053 - 0.020805972242286138im -0.01798759026711407 - 0.0239245525965613im; -0.011186634538214755 + 0.016202511311721145im -0.023693732079246466 + 0.00459436801937766im … -0.015570331511561918 + 0.03009558921947692im -0.013390940056110403 + 0.017958546857728873im;;; 0.013445192362587767 + 0.010569804024132018im 0.03740982052446798 - 0.08223745694414805im … -0.02181434320094397 - 0.010829542557289854im -0.08473834460394764 + 0.010916599042457356im; 0.026696782110724505 + 0.06604844917868265im -0.018527644122744408 - 0.07898110879708445im … -0.06318647825352595 + 0.049155565873016914im -0.07278026195788648 + 0.12017513011043941im; … ; 0.02109158912835609 + 0.0026737745261462033im 0.035525908015883845 - 0.008378871523994053im … 0.009552278859971442 - 0.01858456575495655im -0.001925653792871634 - 0.033810876241277356im; -0.005962586285594644 - 0.013548879983459855im 0.047695769732512654 - 0.01876737908145628im … 0.004357931755160171 - 0.010339769025923118im -0.026374405966535393 - 0.03555071134086417im;;; 0.03722964113271283 - 0.043784536492420034im -0.002216977576220876 - 0.1095675169145051im … -0.05857064406932645 + 0.029385694350215326im -0.03956416207631473 + 0.044036132819749586im; 0.012486365770085375 - 0.04402272024244919im -0.05371551967478436 - 0.04923240381622401im … -0.03546833457556894 + 0.09787598375235426im 0.015432513580335247 + 0.09186533382970077im; … ; 0.054853352697943766 - 0.009303966657941152im 0.05114167176143834 - 0.033485356872436325im … -0.005685758437945672 - 0.0405499989740169im -0.0013642212032584922 - 0.010474764439312195im; 0.04795334000507201 - 0.034882101725561526im 0.04662160908663071 - 0.06146976049149025im … -0.03489269717301776 - 0.024664170677016317im -0.01195966766048374 - 0.008099707812802325im;;; … ;;; -0.13745884509067866 + 0.07064460039222079im -0.08718129585129822 + 0.15605793790315498im … 0.03650045053327157 + 0.08250018393139569im -0.011855447555486561 + 0.020945469076157103im; -0.08422584806562412 + 0.11275947592967651im -0.025722311891193797 + 0.08050052586191596im … -0.001295631814169681 - 0.016699679456900204im -0.08848737132391145 + 0.027806816689100428im; … ; 0.022478265592360915 + 0.15732434506060958im -0.040068836955435436 + 0.03350605736606632im … -0.14994366661746228 + 0.041331088886911956im -0.12091731179686609 + 0.22372958371729557im; -0.03336463928777951 + 0.03964984850661579im -0.13617605848987088 + 0.09234836161608186im … -0.07959342773132891 + 0.1571735419665748im 0.021209591768868403 + 0.15979970331570625im;;; -0.10817163175550193 + 0.16617924243547413im -0.007072678080498592 + 0.1528789042138869im … 0.05053016396106759 + 0.013969270595173977im -0.07285116270623816 + 0.024848448991926723im; 0.0015776294067661473 + 0.1274836424970413im -0.030644789100429306 + 0.045483578244105816im … -0.04057022492671122 + 0.03062909887918816im -0.05973290778353045 + 0.11600563253941526im; … ; -0.021214087233461507 + 0.017774949965461598im -0.12782164254123524 + 0.08646826462086944im … -0.057759854007538254 + 0.15092969280595991im 0.0475795702849276 + 0.14615175789901189im; -0.15628323254459608 + 0.06303947272942156im -0.10326666921297115 + 0.20285384329382491im … 0.0565061385411968 + 0.09260735801297115im 0.025094662204098814 + 0.016559114341953646im;;; 0.010095147948700811 + 0.14309964575559786im -0.01737069857951283 + 0.03895954349997369im … 0.009998132600416446 + 0.03753480630528466im -0.0367217328484122 + 0.09814181135974205im; 0.044063018541965496 + 0.03685995608056471im -0.06431156069848049 + 0.043988523017015176im … 0.028949411837309497 + 0.11036573902994343im 0.057714154575076525 + 0.11468618943988047im; … ; -0.11883350627170589 + 0.0318390290288709im -0.05357284909944132 + 0.13415976451971726im … 0.046047478439291925 + 0.0287731883357765im 0.00014236159210782168 - 0.023629009152319524im; -0.08987155580975803 + 0.12692139705845698im 0.0010924932728958794 + 0.12478682742601852im … 0.021265434671264447 + 0.007746510508559517im -0.06728596026959079 + 0.009685674800052585im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 3}}}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957])], 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), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957]), 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 = [-0.001723758665827821 + 0.008491748840576031im -0.029138707691871105 + 0.011518440722619306im … 0.039565865627561855 + 0.06008127216120614im 0.008323592182676517 + 0.023739027691105676im; -0.016952320902635244 + 0.020960874633572192im -0.02310912235431259 + 0.03139492526746987im … 0.06412348320181552 + 0.05023925448902277im 0.025092224172112897 + 0.034145322956770495im; … ; -0.02459544429985164 + 0.0313690339408695im 0.022666461226983195 + 0.03081821374956768im … -0.004250603987830053 - 0.020805972242286138im -0.01798759026711407 - 0.0239245525965613im; -0.011186634538214755 + 0.016202511311721145im -0.023693732079246466 + 0.00459436801937766im … -0.015570331511561918 + 0.03009558921947692im -0.013390940056110403 + 0.017958546857728873im;;; 0.013445192362587767 + 0.010569804024132018im 0.03740982052446798 - 0.08223745694414805im … -0.02181434320094397 - 0.010829542557289854im -0.08473834460394764 + 0.010916599042457356im; 0.026696782110724505 + 0.06604844917868265im -0.018527644122744408 - 0.07898110879708445im … -0.06318647825352595 + 0.049155565873016914im -0.07278026195788648 + 0.12017513011043941im; … ; 0.02109158912835609 + 0.0026737745261462033im 0.035525908015883845 - 0.008378871523994053im … 0.009552278859971442 - 0.01858456575495655im -0.001925653792871634 - 0.033810876241277356im; -0.005962586285594644 - 0.013548879983459855im 0.047695769732512654 - 0.01876737908145628im … 0.004357931755160171 - 0.010339769025923118im -0.026374405966535393 - 0.03555071134086417im;;; 0.03722964113271283 - 0.043784536492420034im -0.002216977576220876 - 0.1095675169145051im … -0.05857064406932645 + 0.029385694350215326im -0.03956416207631473 + 0.044036132819749586im; 0.012486365770085375 - 0.04402272024244919im -0.05371551967478436 - 0.04923240381622401im … -0.03546833457556894 + 0.09787598375235426im 0.015432513580335247 + 0.09186533382970077im; … ; 0.054853352697943766 - 0.009303966657941152im 0.05114167176143834 - 0.033485356872436325im … -0.005685758437945672 - 0.0405499989740169im -0.0013642212032584922 - 0.010474764439312195im; 0.04795334000507201 - 0.034882101725561526im 0.04662160908663071 - 0.06146976049149025im … -0.03489269717301776 - 0.024664170677016317im -0.01195966766048374 - 0.008099707812802325im;;; … ;;; -0.13745884509067866 + 0.07064460039222079im -0.08718129585129822 + 0.15605793790315498im … 0.03650045053327157 + 0.08250018393139569im -0.011855447555486561 + 0.020945469076157103im; -0.08422584806562412 + 0.11275947592967651im -0.025722311891193797 + 0.08050052586191596im … -0.001295631814169681 - 0.016699679456900204im -0.08848737132391145 + 0.027806816689100428im; … ; 0.022478265592360915 + 0.15732434506060958im -0.040068836955435436 + 0.03350605736606632im … -0.14994366661746228 + 0.041331088886911956im -0.12091731179686609 + 0.22372958371729557im; -0.03336463928777951 + 0.03964984850661579im -0.13617605848987088 + 0.09234836161608186im … -0.07959342773132891 + 0.1571735419665748im 0.021209591768868403 + 0.15979970331570625im;;; -0.10817163175550193 + 0.16617924243547413im -0.007072678080498592 + 0.1528789042138869im … 0.05053016396106759 + 0.013969270595173977im -0.07285116270623816 + 0.024848448991926723im; 0.0015776294067661473 + 0.1274836424970413im -0.030644789100429306 + 0.045483578244105816im … -0.04057022492671122 + 0.03062909887918816im -0.05973290778353045 + 0.11600563253941526im; … ; -0.021214087233461507 + 0.017774949965461598im -0.12782164254123524 + 0.08646826462086944im … -0.057759854007538254 + 0.15092969280595991im 0.0475795702849276 + 0.14615175789901189im; -0.15628323254459608 + 0.06303947272942156im -0.10326666921297115 + 0.20285384329382491im … 0.0565061385411968 + 0.09260735801297115im 0.025094662204098814 + 0.016559114341953646im;;; 0.010095147948700811 + 0.14309964575559786im -0.01737069857951283 + 0.03895954349997369im … 0.009998132600416446 + 0.03753480630528466im -0.0367217328484122 + 0.09814181135974205im; 0.044063018541965496 + 0.03685995608056471im -0.06431156069848049 + 0.043988523017015176im … 0.028949411837309497 + 0.11036573902994343im 0.057714154575076525 + 0.11468618943988047im; … ; -0.11883350627170589 + 0.0318390290288709im -0.05357284909944132 + 0.13415976451971726im … 0.046047478439291925 + 0.0287731883357765im 0.00014236159210782168 - 0.023629009152319524im; -0.08987155580975803 + 0.12692139705845698im 0.0010924932728958794 + 0.12478682742601852im … 0.021265434671264447 + 0.007746510508559517im -0.06728596026959079 + 0.009685674800052585im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 3}}}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957])], 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), [-12.247569697876278 -11.100308387030942 … -8.289845769064295 -11.100308387030973; -11.100308387030942 -9.130057818479598 … -9.130057802433772 -11.100308365265946; … ; -8.289845769064295 -9.13005780243377 … -4.149589911942775 -6.2879562047371325; -11.100308387030971 -11.100308365265946 … -6.287956204737133 -9.111848216109445;;; -11.100308387030944 -9.130057818479596 … -9.130057802433772 -11.100308365265946; -9.130057818479596 -6.903159504364912 … -9.130057819836736 -10.053883816985444; … ; -9.130057802433772 -9.13005781983673 … -5.294353665847364 -7.547399215034968; -11.100308365265946 -10.053883816985444 … -7.547399215034968 -10.053883816985495;;; -8.28984576906444 -6.3076219380546945 … -8.289845773667354 -9.111848200063598; -6.307621938054693 -4.516655658352983 … -7.54739923188961 -7.547399215035083; … ; -8.289845773667354 -7.5473992318896075 … -5.768969098393206 -7.547399231889643; -9.111848200063598 -7.547399215035082 … -7.547399231889644 -9.111848217466695;;; … ;;; -5.3010317085331975 -6.3076219513965395 … -2.549703579808816 -3.849582182330013; -6.3076219513965395 -6.903159511444762 … -3.3290606941600664 -4.878419351556678; … ; -2.549703579808816 -3.3290606941600664 … -1.2567984675323172 -1.8141947489888113; -3.8495821823300127 -4.878419351556678 … -1.814194748988813 -2.7147673368885306;;; -8.289845769064295 -9.130057802433772 … -4.149589911942775 -6.2879562047371325; -9.13005780243377 -9.130057819836734 … -5.294353665847364 -7.547399215034968; … ; -4.149589911942775 -5.294353665847364 … -1.9094492500152878 -2.894612364486523; -6.2879562047371325 -7.547399215034969 … -2.894612364486524 -4.4855427519095175;;; -11.100308387030973 -11.100308365265946 … -6.2879562047371325 -9.111848216109447; -11.100308365265946 -10.053883816985445 … -7.54739921503497 -10.053883816985493; … ; -6.2879562047371325 -7.547399215034967 … -2.8946123644865236 -4.4855427519095175; -9.111848216109447 -10.053883816985493 … -4.4855427519095175 -6.871104522517957]), 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 = [-0.001723758665827821 + 0.008491748840576031im -0.029138707691871105 + 0.011518440722619306im … 0.039565865627561855 + 0.06008127216120614im 0.008323592182676517 + 0.023739027691105676im; -0.016952320902635244 + 0.020960874633572192im -0.02310912235431259 + 0.03139492526746987im … 0.06412348320181552 + 0.05023925448902277im 0.025092224172112897 + 0.034145322956770495im; … ; -0.02459544429985164 + 0.0313690339408695im 0.022666461226983195 + 0.03081821374956768im … -0.004250603987830053 - 0.020805972242286138im -0.01798759026711407 - 0.0239245525965613im; -0.011186634538214755 + 0.016202511311721145im -0.023693732079246466 + 0.00459436801937766im … -0.015570331511561918 + 0.03009558921947692im -0.013390940056110403 + 0.017958546857728873im;;; 0.013445192362587767 + 0.010569804024132018im 0.03740982052446798 - 0.08223745694414805im … -0.02181434320094397 - 0.010829542557289854im -0.08473834460394764 + 0.010916599042457356im; 0.026696782110724505 + 0.06604844917868265im -0.018527644122744408 - 0.07898110879708445im … -0.06318647825352595 + 0.049155565873016914im -0.07278026195788648 + 0.12017513011043941im; … ; 0.02109158912835609 + 0.0026737745261462033im 0.035525908015883845 - 0.008378871523994053im … 0.009552278859971442 - 0.01858456575495655im -0.001925653792871634 - 0.033810876241277356im; -0.005962586285594644 - 0.013548879983459855im 0.047695769732512654 - 0.01876737908145628im … 0.004357931755160171 - 0.010339769025923118im -0.026374405966535393 - 0.03555071134086417im;;; 0.03722964113271283 - 0.043784536492420034im -0.002216977576220876 - 0.1095675169145051im … -0.05857064406932645 + 0.029385694350215326im -0.03956416207631473 + 0.044036132819749586im; 0.012486365770085375 - 0.04402272024244919im -0.05371551967478436 - 0.04923240381622401im … -0.03546833457556894 + 0.09787598375235426im 0.015432513580335247 + 0.09186533382970077im; … ; 0.054853352697943766 - 0.009303966657941152im 0.05114167176143834 - 0.033485356872436325im … -0.005685758437945672 - 0.0405499989740169im -0.0013642212032584922 - 0.010474764439312195im; 0.04795334000507201 - 0.034882101725561526im 0.04662160908663071 - 0.06146976049149025im … -0.03489269717301776 - 0.024664170677016317im -0.01195966766048374 - 0.008099707812802325im;;; … ;;; -0.13745884509067866 + 0.07064460039222079im -0.08718129585129822 + 0.15605793790315498im … 0.03650045053327157 + 0.08250018393139569im -0.011855447555486561 + 0.020945469076157103im; -0.08422584806562412 + 0.11275947592967651im -0.025722311891193797 + 0.08050052586191596im … -0.001295631814169681 - 0.016699679456900204im -0.08848737132391145 + 0.027806816689100428im; … ; 0.022478265592360915 + 0.15732434506060958im -0.040068836955435436 + 0.03350605736606632im … -0.14994366661746228 + 0.041331088886911956im -0.12091731179686609 + 0.22372958371729557im; -0.03336463928777951 + 0.03964984850661579im -0.13617605848987088 + 0.09234836161608186im … -0.07959342773132891 + 0.1571735419665748im 0.021209591768868403 + 0.15979970331570625im;;; -0.10817163175550193 + 0.16617924243547413im -0.007072678080498592 + 0.1528789042138869im … 0.05053016396106759 + 0.013969270595173977im -0.07285116270623816 + 0.024848448991926723im; 0.0015776294067661473 + 0.1274836424970413im -0.030644789100429306 + 0.045483578244105816im … -0.04057022492671122 + 0.03062909887918816im -0.05973290778353045 + 0.11600563253941526im; … ; -0.021214087233461507 + 0.017774949965461598im -0.12782164254123524 + 0.08646826462086944im … -0.057759854007538254 + 0.15092969280595991im 0.0475795702849276 + 0.14615175789901189im; -0.15628323254459608 + 0.06303947272942156im -0.10326666921297115 + 0.20285384329382491im … 0.0565061385411968 + 0.09260735801297115im 0.025094662204098814 + 0.016559114341953646im;;; 0.010095147948700811 + 0.14309964575559786im -0.01737069857951283 + 0.03895954349997369im … 0.009998132600416446 + 0.03753480630528466im -0.0367217328484122 + 0.09814181135974205im; 0.044063018541965496 + 0.03685995608056471im -0.06431156069848049 + 0.043988523017015176im … 0.028949411837309497 + 0.11036573902994343im 0.057714154575076525 + 0.11468618943988047im; … ; -0.11883350627170589 + 0.0318390290288709im -0.05357284909944132 + 0.13415976451971726im … 0.046047478439291925 + 0.0287731883357765im 0.00014236159210782168 - 0.023629009152319524im; -0.08987155580975803 + 0.12692139705845698im 0.0010924932728958794 + 0.12478682742601852im … 0.021265434671264447 + 0.007746510508559517im -0.06728596026959079 + 0.009685674800052585im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488506), converged = true, ρ = [7.589784541508574e-5 0.0011262712728659719 … 0.006697037550193587 0.001126271272865992; 0.0011262712728659786 0.005274334457466904 … 0.005274334457466946 0.0011262712728659853; … ; 0.006697037550193598 0.005274334457466936 … 0.02324475419118651 0.012258986825380262; 0.0011262712728659988 0.0011262712728659853 … 0.012258986825380267 0.0037700086299838026;;; 0.0011262712728659797 0.005274334457466902 … 0.005274334457466938 0.0011262712728659905; 0.005274334457466911 0.014620065304871019 … 0.00527433445746694 0.002588080874915882; … ; 0.005274334457466947 0.00527433445746693 … 0.0181076866462911 0.008922003044874756; 0.001126271272865997 0.002588080874915888 … 0.008922003044874763 0.002588080874915908;;; 0.00669703755019355 0.016412109101754245 … 0.006697037550193583 0.003770008629983777; 0.016412109101754255 0.03127783931609446 … 0.008922003044874734 0.008922003044874704; … ; 0.006697037550193587 0.008922003044874723 … 0.016476756359601635 0.008922003044874753; 0.0037700086299837796 0.00892200304487471 … 0.00892200304487476 0.003770008629983792;;; … ;;; 0.019853839853552657 0.016412109101754266 … 0.037156673635766524 0.027190800686713663; 0.01641210910175427 0.014620065304871028 … 0.03230127212657327 0.02232210093186661; … ; 0.03715667363576654 0.03230127212657327 … 0.04629698070148046 0.042636582731500464; 0.027190800686713663 0.022322100931866613 … 0.042636582731500464 0.034772229142097114;;; 0.006697037550193561 0.005274334457466916 … 0.023244754191186476 0.012258986825380238; 0.005274334457466925 0.005274334457466909 … 0.018107686646291064 0.008922003044874718; … ; 0.02324475419118649 0.018107686646291057 … 0.040371110335639074 0.03149160381148896; 0.012258986825380243 0.008922003044874727 … 0.03149160381148896 0.02004716343286985;;; 0.0011262712728659842 0.0011262712728659714 … 0.012258986825380241 0.0037700086299837904; 0.00112627127286598 0.00258808087491588 … 0.008922003044874737 0.002588080874915889; … ; 0.012258986825380253 0.00892200304487473 … 0.031491603811488966 0.020047163432869865; 0.0037700086299837974 0.0025880808749158962 … 0.020047163432869868 0.008952603496894826;;;;], eigenvalues = [[-0.1783683565397387, 0.26249194499078315, 0.2624919449907834, 0.2624919449907835, 0.35469214816736344, 0.354692148167364, 0.35469214820556316], [-0.12755037617965412, 0.06475320594640628, 0.22545166517353427, 0.22545166517353454, 0.32197764961104725, 0.3892227690846148, 0.389222769084616], [-0.10818729216555266, 0.07755003473371949, 0.17278328011422053, 0.1727832801142208, 0.28435185361991355, 0.33054764843328177, 0.5267232426388669], [-0.05777325374492965, 0.012724782204954871, 0.09766073750111984, 0.18417825332920038, 0.3152284179599995, 0.47203121826076244, 0.4979135176059702]], 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 = 0.27342189930534855, n_iter = 10, ψ = Matrix{ComplexF64}[[0.07402108371149481 + 0.946691378640738im 1.1533642068459766e-13 + 1.5583294156271614e-13im … 6.655189969122006e-13 + 1.0737455457589757e-12im 2.8471597133157324e-7 + 4.7650138747151525e-7im; 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-0.3806961416666838 + 0.09285928517403184im 0.23439396724145548 + 0.5748188277979462im … -0.09520230371183017 - 0.1551058036668178im -6.52857071253118e-7 - 1.7141421359186169e-7im; … ; 0.011323524718987486 + 0.006882674286465747im 9.844641369935407e-5 - 0.00023401374815341212im … 0.003037132755520899 - 0.012692045212175039im -0.045256210286859416 - 0.008769299337664488im; -0.06518043238736196 + 0.015898790915837763im -0.002006229531727333 - 0.004920000805840941im … -0.07500117392560622 - 0.12219579222857321im -0.3905143631972053 + 0.26373840997483244im]], residual_norms = [[3.936776247610002e-12, 3.918338197176071e-12, 6.1953848818747306e-12, 5.5740574654137146e-12, 1.5122712548113888e-11, 2.4536252514458156e-11, 8.881582844072852e-6], [0.0, 0.0, 5.391546346048196e-12, 5.046651991669767e-12, 6.459039151925535e-10, 1.4866366690181854e-8, 1.2348949985315322e-8], [0.0, 4.076475191025914e-12, 2.9104747565885773e-12, 3.698110157003539e-12, 6.586405520724929e-11, 2.005097076102503e-9, 8.843602185836729e-7], [1.111397725947332e-12, 1.1265441356592836e-12, 1.11708563012397e-12, 4.088213451339582e-12, 1.5000331110149535e-10, 1.7435803238840545e-5, 7.099903959914441e-6]], n_iter = [3, 3, 3, 3], converged = 1, n_matvec = 109)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21070199130442363, 0.02761749999279992, 0.002308597850967219, 0.0002566462166678214, 9.648314651805465e-6, 9.285552248407756e-7, 3.48663456700454e-8, 2.9461649124257554e-9, 2.547179705576059e-10, 6.007059377001952e-11], history_Etot = [-7.905269599478716, -7.910544438490256, -7.910593457141844, -7.910594393327752, -7.910594396441198, -7.910594396488416, -7.910594396488504, -7.910594396488504, -7.9105943964885075, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x49e2dd94cb8d7d70, runtime_ns = 0x000000005b1c7bf1)