Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)(::DFTK.var"#anderson#779"{DFTK.var"#anderson#778#780"{Base.Pairs{Symbol, Int64, Tuple{Symbol}, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.10863402648960857 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495])], 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495]), 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 0.14590894423989453 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.10863402648960857 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.01512075949194628 - 0.05210117177355349im -0.03817974451012275 - 0.0031061000510418245im … -0.017787797007409033 + 0.037678639735177im 0.025361126430819052 - 0.0006554171796980526im; -0.04831836737557345 - 0.0031923776028269816im 0.0038634154894206813 + 0.0023181454321500538im … 0.025228981624164804 + 0.023891427527786117im -0.018133504121751562 - 0.03271267383612107im; … ; -0.0031381006563408623 + 0.04003028768099851im 0.04778009935312726 - 0.03651095527562106im … 0.003015219483363534 - 0.07964699598847072im -0.08156440388682734 - 0.039869317637420035im; 0.04927622207953019 - 0.025128422209370713im -0.014393412587999454 - 0.07464461727964515im … -0.03403203632251592 - 0.03553726879665284im -0.028895801738274773 + 0.027021060683940768im;;; 0.030845904940947154 + 0.026817688752578187im -0.027062387708437254 + 0.03683502036553962im … -0.019690067132166672 + 0.088893080680584im 0.04034083883767831 + 0.11459588028629433im; -0.029680342404074807 + 0.02505175705101961im 0.01002010665417373 + 0.007831809331826846im … 0.030977947955482688 + 0.08246611193169345im 0.04293581826282304 + 0.04817703764961104im; … ; 0.003972336755123887 + 0.03543863977158726im 0.003572456264577922 + 0.0033854984526974392im … 0.046885550633714024 + 0.010135042196543285im -0.007207558935056414 + 0.009644126561549254im; 0.01792919672925055 + 0.03742788200192308im 0.0018524493798916727 + 0.02793476441686083im … 0.009245765976725991 - 0.003430142070032907im -0.032163052640405296 + 0.07672292007237189im;;; 0.004261652807408306 - 0.004093384440105548im -0.027659087722437636 + 0.08140201745283376im … 0.058066527967778406 + 0.1626067230500488im 0.17440026471333525 + 0.08960602056255432im; -0.044331517372685696 + 0.0830791670641476im 0.020157577872113062 + 0.06561066007435759im … 0.09804949812981496 + 0.06523290728103188im 0.052123368511891414 + 0.0015024733146029im; … ; 0.03319732939398483 + 0.0908373498681965im 0.044170392681494655 + 0.03755489687427037im … 0.027898811010532355 - 0.009565537140472358im -0.022804806514567524 + 0.05517949533387413im; 0.11338556092355727 + 0.061549015968531365im 0.020106256825209116 + 0.01565922034251487im … -0.027358864333459333 + 0.0638573881936704im 0.05771247552293106 + 0.17160610372852914im;;; … ;;; 0.05222590681421437 + 0.04517847195429185im -0.011966537820602901 + 0.02240766164637048im … -0.0018971060250184482 + 0.02053668972030554im 0.016242870374520418 + 0.07976589415547547im; 0.042208554253002135 - 0.004341703102375999im -0.013826991367134042 + 0.03779588083071174im … 0.008598205928300254 + 0.06507947097893446im 0.09575643753003932 + 0.06746591586581972im; … ; 0.031000096453829153 - 0.0018420136781256632im -0.009990499207717246 - 0.0630929086862747im … -0.1654117062686327 - 0.09001032090963348im -0.047528992769322875 + 0.039145817802211026im; 0.010931117708390524 + 0.0034225686558312395im -0.042734696252293196 - 0.012915475682056837im … -0.03918517918060432 + 0.033466257732670895im 0.016158690309611812 + 0.01580416698314209im;;; 0.01374656866901442 + 0.019876685404868213im -0.004500687815858341 + 0.053228064129712094im … -0.023685937388947576 - 0.04731992800945384im -0.008914848319846583 + 0.02236252214879874im; -0.027926696973812094 + 0.036781972988652115im 0.028389447117480895 + 0.10142214322929202im … 0.02254591206581126 + 0.04361241978856141im 0.04076233706031871 - 0.0009729114506480057im; … ; -0.030740427687487207 - 0.14764847606026896im -0.1038727383932782 - 0.04449573814057044im … -0.04884494881282329 + 0.021700971531797442im 0.08771183302524896 - 0.10604244794524821im; -0.06605076485042473 - 0.018037452820363422im -0.04540470704100624 + 0.04272911492150261im … 0.05735305913659638 - 0.06809733381520441im -0.029372605042916878 - 0.1152207640552323im;;; 0.020163764374682022 - 0.0099163998422713im 0.006584034981273919 - 0.0047219648170526325im … -0.09721564602886462 - 0.039053180470752555im -0.009861958120240872 + 0.01757791841771627im; -0.014501154219409403 + 0.028801713963054188im 0.045530693950999984 + 0.03500921323834305im … -0.011301080507243485 + 0.03925317592912345im -0.0006474778987173024 - 0.011835902049424408im; … ; -0.1407200598015118 - 0.054409556781990345im -0.0206285742139546 + 0.03679136154043558im … 0.09590185765346765 - 0.12380933422199089im -0.04839769317470022 - 0.22959704781311638im; 0.009395057561961859 + 0.03317940565575521im 0.04106207532020699 - 0.012047582904619096im … -0.027249572975354176 - 0.1884320848236684im -0.14734198037347035 - 0.07140829277333094im],)]), 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, 14.560189056480333, 14.560189056480338, 9.498492431695329, 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 0.1697292679710574 + 0.0im … -0.009426647060181403 - 0.016327431653253982im 0.009426647060181401 + 0.01632743165325398im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.052421044862493965 + 0.030265304362562334im 0.05242104486249396 - 0.030265304362562327im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232768 + 0.06457298654187171im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436673 - 0.01701506266308801im 0.05894190605287333 - 0.03403012532617602im], [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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495])], 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, 14.560189056480333, 14.560189056480338, 9.498492431695329, 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495]), 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 0.1697292679710574 + 0.0im … -0.009426647060181403 - 0.016327431653253982im 0.009426647060181401 + 0.01632743165325398im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.052421044862493965 + 0.030265304362562334im 0.05242104486249396 - 0.030265304362562327im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232768 + 0.06457298654187171im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436673 - 0.01701506266308801im 0.05894190605287333 - 0.03403012532617602im], [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 = [-0.01512075949194628 - 0.05210117177355349im -0.03817974451012275 - 0.0031061000510418245im … -0.017787797007409033 + 0.037678639735177im 0.025361126430819052 - 0.0006554171796980526im; -0.04831836737557345 - 0.0031923776028269816im 0.0038634154894206813 + 0.0023181454321500538im … 0.025228981624164804 + 0.023891427527786117im -0.018133504121751562 - 0.03271267383612107im; … ; -0.0031381006563408623 + 0.04003028768099851im 0.04778009935312726 - 0.03651095527562106im … 0.003015219483363534 - 0.07964699598847072im -0.08156440388682734 - 0.039869317637420035im; 0.04927622207953019 - 0.025128422209370713im -0.014393412587999454 - 0.07464461727964515im … -0.03403203632251592 - 0.03553726879665284im -0.028895801738274773 + 0.027021060683940768im;;; 0.030845904940947154 + 0.026817688752578187im -0.027062387708437254 + 0.03683502036553962im … -0.019690067132166672 + 0.088893080680584im 0.04034083883767831 + 0.11459588028629433im; -0.029680342404074807 + 0.02505175705101961im 0.01002010665417373 + 0.007831809331826846im … 0.030977947955482688 + 0.08246611193169345im 0.04293581826282304 + 0.04817703764961104im; … ; 0.003972336755123887 + 0.03543863977158726im 0.003572456264577922 + 0.0033854984526974392im … 0.046885550633714024 + 0.010135042196543285im -0.007207558935056414 + 0.009644126561549254im; 0.01792919672925055 + 0.03742788200192308im 0.0018524493798916727 + 0.02793476441686083im … 0.009245765976725991 - 0.003430142070032907im -0.032163052640405296 + 0.07672292007237189im;;; 0.004261652807408306 - 0.004093384440105548im -0.027659087722437636 + 0.08140201745283376im … 0.058066527967778406 + 0.1626067230500488im 0.17440026471333525 + 0.08960602056255432im; -0.044331517372685696 + 0.0830791670641476im 0.020157577872113062 + 0.06561066007435759im … 0.09804949812981496 + 0.06523290728103188im 0.052123368511891414 + 0.0015024733146029im; … ; 0.03319732939398483 + 0.0908373498681965im 0.044170392681494655 + 0.03755489687427037im … 0.027898811010532355 - 0.009565537140472358im -0.022804806514567524 + 0.05517949533387413im; 0.11338556092355727 + 0.061549015968531365im 0.020106256825209116 + 0.01565922034251487im … -0.027358864333459333 + 0.0638573881936704im 0.05771247552293106 + 0.17160610372852914im;;; … ;;; 0.05222590681421437 + 0.04517847195429185im -0.011966537820602901 + 0.02240766164637048im … -0.0018971060250184482 + 0.02053668972030554im 0.016242870374520418 + 0.07976589415547547im; 0.042208554253002135 - 0.004341703102375999im -0.013826991367134042 + 0.03779588083071174im … 0.008598205928300254 + 0.06507947097893446im 0.09575643753003932 + 0.06746591586581972im; … ; 0.031000096453829153 - 0.0018420136781256632im -0.009990499207717246 - 0.0630929086862747im … -0.1654117062686327 - 0.09001032090963348im -0.047528992769322875 + 0.039145817802211026im; 0.010931117708390524 + 0.0034225686558312395im -0.042734696252293196 - 0.012915475682056837im … -0.03918517918060432 + 0.033466257732670895im 0.016158690309611812 + 0.01580416698314209im;;; 0.01374656866901442 + 0.019876685404868213im -0.004500687815858341 + 0.053228064129712094im … -0.023685937388947576 - 0.04731992800945384im -0.008914848319846583 + 0.02236252214879874im; -0.027926696973812094 + 0.036781972988652115im 0.028389447117480895 + 0.10142214322929202im … 0.02254591206581126 + 0.04361241978856141im 0.04076233706031871 - 0.0009729114506480057im; … ; -0.030740427687487207 - 0.14764847606026896im -0.1038727383932782 - 0.04449573814057044im … -0.04884494881282329 + 0.021700971531797442im 0.08771183302524896 - 0.10604244794524821im; -0.06605076485042473 - 0.018037452820363422im -0.04540470704100624 + 0.04272911492150261im … 0.05735305913659638 - 0.06809733381520441im -0.029372605042916878 - 0.1152207640552323im;;; 0.020163764374682022 - 0.0099163998422713im 0.006584034981273919 - 0.0047219648170526325im … -0.09721564602886462 - 0.039053180470752555im -0.009861958120240872 + 0.01757791841771627im; -0.014501154219409403 + 0.028801713963054188im 0.045530693950999984 + 0.03500921323834305im … -0.011301080507243485 + 0.03925317592912345im -0.0006474778987173024 - 0.011835902049424408im; … ; -0.1407200598015118 - 0.054409556781990345im -0.0206285742139546 + 0.03679136154043558im … 0.09590185765346765 - 0.12380933422199089im -0.04839769317470022 - 0.22959704781311638im; 0.009395057561961859 + 0.03317940565575521im 0.04106207532020699 - 0.012047582904619096im … -0.027249572975354176 - 0.1884320848236684im -0.14734198037347035 - 0.07140829277333094im],)]), 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, 0.8956911722870593, 2.8328837076986058, 5.8948977152846, 10.08173319504504, 12.893786875481156, 8.082050577846022, 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 0.1686758360708126 + 0.0im … -0.032495727623724026 - 0.018761417091069828im 5.710372280586092e-19 + 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636915 + 0.0im … -0.03876707908042238 + 0.06714655062833207im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 0.0 - 0.0im; 0.10399921515860865 + 0.0im 0.15351809108742234 + 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495])], 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, 0.8956911722870593, 2.8328837076986058, 5.8948977152846, 10.08173319504504, 12.893786875481156, 8.082050577846022, 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495]), 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 0.1686758360708126 + 0.0im … -0.032495727623724026 - 0.018761417091069828im 5.710372280586092e-19 + 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636915 + 0.0im … -0.03876707908042238 + 0.06714655062833207im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 0.0 - 0.0im; 0.10399921515860865 + 0.0im 0.15351809108742234 + 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 = [-0.01512075949194628 - 0.05210117177355349im -0.03817974451012275 - 0.0031061000510418245im … -0.017787797007409033 + 0.037678639735177im 0.025361126430819052 - 0.0006554171796980526im; -0.04831836737557345 - 0.0031923776028269816im 0.0038634154894206813 + 0.0023181454321500538im … 0.025228981624164804 + 0.023891427527786117im -0.018133504121751562 - 0.03271267383612107im; … ; -0.0031381006563408623 + 0.04003028768099851im 0.04778009935312726 - 0.03651095527562106im … 0.003015219483363534 - 0.07964699598847072im -0.08156440388682734 - 0.039869317637420035im; 0.04927622207953019 - 0.025128422209370713im -0.014393412587999454 - 0.07464461727964515im … -0.03403203632251592 - 0.03553726879665284im -0.028895801738274773 + 0.027021060683940768im;;; 0.030845904940947154 + 0.026817688752578187im -0.027062387708437254 + 0.03683502036553962im … -0.019690067132166672 + 0.088893080680584im 0.04034083883767831 + 0.11459588028629433im; -0.029680342404074807 + 0.02505175705101961im 0.01002010665417373 + 0.007831809331826846im … 0.030977947955482688 + 0.08246611193169345im 0.04293581826282304 + 0.04817703764961104im; … ; 0.003972336755123887 + 0.03543863977158726im 0.003572456264577922 + 0.0033854984526974392im … 0.046885550633714024 + 0.010135042196543285im -0.007207558935056414 + 0.009644126561549254im; 0.01792919672925055 + 0.03742788200192308im 0.0018524493798916727 + 0.02793476441686083im … 0.009245765976725991 - 0.003430142070032907im -0.032163052640405296 + 0.07672292007237189im;;; 0.004261652807408306 - 0.004093384440105548im -0.027659087722437636 + 0.08140201745283376im … 0.058066527967778406 + 0.1626067230500488im 0.17440026471333525 + 0.08960602056255432im; -0.044331517372685696 + 0.0830791670641476im 0.020157577872113062 + 0.06561066007435759im … 0.09804949812981496 + 0.06523290728103188im 0.052123368511891414 + 0.0015024733146029im; … ; 0.03319732939398483 + 0.0908373498681965im 0.044170392681494655 + 0.03755489687427037im … 0.027898811010532355 - 0.009565537140472358im -0.022804806514567524 + 0.05517949533387413im; 0.11338556092355727 + 0.061549015968531365im 0.020106256825209116 + 0.01565922034251487im … -0.027358864333459333 + 0.0638573881936704im 0.05771247552293106 + 0.17160610372852914im;;; … ;;; 0.05222590681421437 + 0.04517847195429185im -0.011966537820602901 + 0.02240766164637048im … -0.0018971060250184482 + 0.02053668972030554im 0.016242870374520418 + 0.07976589415547547im; 0.042208554253002135 - 0.004341703102375999im -0.013826991367134042 + 0.03779588083071174im … 0.008598205928300254 + 0.06507947097893446im 0.09575643753003932 + 0.06746591586581972im; … ; 0.031000096453829153 - 0.0018420136781256632im -0.009990499207717246 - 0.0630929086862747im … -0.1654117062686327 - 0.09001032090963348im -0.047528992769322875 + 0.039145817802211026im; 0.010931117708390524 + 0.0034225686558312395im -0.042734696252293196 - 0.012915475682056837im … -0.03918517918060432 + 0.033466257732670895im 0.016158690309611812 + 0.01580416698314209im;;; 0.01374656866901442 + 0.019876685404868213im -0.004500687815858341 + 0.053228064129712094im … -0.023685937388947576 - 0.04731992800945384im -0.008914848319846583 + 0.02236252214879874im; -0.027926696973812094 + 0.036781972988652115im 0.028389447117480895 + 0.10142214322929202im … 0.02254591206581126 + 0.04361241978856141im 0.04076233706031871 - 0.0009729114506480057im; … ; -0.030740427687487207 - 0.14764847606026896im -0.1038727383932782 - 0.04449573814057044im … -0.04884494881282329 + 0.021700971531797442im 0.08771183302524896 - 0.10604244794524821im; -0.06605076485042473 - 0.018037452820363422im -0.04540470704100624 + 0.04272911492150261im … 0.05735305913659638 - 0.06809733381520441im -0.029372605042916878 - 0.1152207640552323im;;; 0.020163764374682022 - 0.0099163998422713im 0.006584034981273919 - 0.0047219648170526325im … -0.09721564602886462 - 0.039053180470752555im -0.009861958120240872 + 0.01757791841771627im; -0.014501154219409403 + 0.028801713963054188im 0.045530693950999984 + 0.03500921323834305im … -0.011301080507243485 + 0.03925317592912345im -0.0006474778987173024 - 0.011835902049424408im; … ; -0.1407200598015118 - 0.054409556781990345im -0.0206285742139546 + 0.03679136154043558im … 0.09590185765346765 - 0.12380933422199089im -0.04839769317470022 - 0.22959704781311638im; 0.009395057561961859 + 0.03317940565575521im 0.04106207532020699 - 0.012047582904619096im … -0.027249572975354176 - 0.1884320848236684im -0.14734198037347035 - 0.07140829277333094im],)]), 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, 7.1655293782964735, 11.72730534878173, 11.164894612694503, 6.72809880578419, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.228178151484434, 10.415013631244872, 13.227067311680987, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.729050954187141]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … 0.0 - 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.01813069317950125 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967748 + 0.0im 0.13861415332258226 + 0.0im … 0.048374574773583326 + 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495])], 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, 7.1655293782964735, 11.72730534878173, 11.164894612694503, 6.72809880578419, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.228178151484434, 10.415013631244872, 13.227067311680987, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.729050954187141]), 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), [-12.247569668722157 -11.100308396742182 … -8.289845772412361 -11.100308396742243; -11.100308396742182 -9.13005782594765 … -9.130057795896358 -11.100308356759205; … ; -8.289845772412361 -9.130057795896358 … -4.149589921643201 -6.287956198199241; -11.100308396742241 -11.100308356759207 … -6.287956198199242 -9.11184822357743;;; -11.100308396742184 -9.130057825947649 … -9.13005779589636 -11.100308356759207; -9.13005782594765 -6.90315948198192 … -9.130057827297332 -10.053883826552081; … ; -9.130057795896358 -9.130057827297332 … -5.294353669214294 -7.54739920652155; -11.100308356759205 -10.053883826552081 … -7.5473992065215505 -10.053883826552186;;; -8.28984577241266 -6.307621931516543 … -8.289845781011614 -9.1118481935261; -6.307621931516545 -4.516655665815481 … -7.547399237611382 -7.547399206521782; … ; -8.289845781011612 -7.547399237611381 … -5.7689690835811165 -7.547399237611453; -9.111848193526098 -7.547399206521781 … -7.547399237611454 -9.111848224927337;;; … ;;; -5.301031718249644 -6.3076219557887505 … -2.54970357327591 -3.8495821793877076; -6.307621955788752 -6.903159495208748 … -3.329060698546148 -4.8784193586305085; … ; -2.549703573275909 -3.3290606985461486 … -1.2567984709024074 -1.8141947460409713; -3.8495821793877063 -4.87841935863051 … -1.8141947460409709 -2.7147673353225237;;; -8.289845772412363 -9.130057795896358 … -4.1495899216432015 -6.2879561981992405; -9.13005779589636 -9.13005782729733 … -5.294353669214293 -7.547399206521549; … ; -4.1495899216432015 -5.294353669214294 … -1.9094492399152327 -2.894612367852197; -6.287956198199241 -7.54739920652155 … -2.8946123678521967 -4.485542759371974;;; -11.100308396742243 -11.100308356759207 … -6.287956198199242 -9.111848223577429; -11.100308356759205 -10.053883826552081 … -7.547399206521551 -10.053883826552186; … ; -6.2879561981992405 -7.547399206521551 … -2.8946123678521967 -4.485542759371974; -9.11184822357743 -10.053883826552186 … -4.485542759371975 -6.8711045001352495]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … 0.0 - 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.01813069317950125 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967748 + 0.0im 0.13861415332258226 + 0.0im … 0.048374574773583326 + 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 = [-0.01512075949194628 - 0.05210117177355349im -0.03817974451012275 - 0.0031061000510418245im … -0.017787797007409033 + 0.037678639735177im 0.025361126430819052 - 0.0006554171796980526im; -0.04831836737557345 - 0.0031923776028269816im 0.0038634154894206813 + 0.0023181454321500538im … 0.025228981624164804 + 0.023891427527786117im -0.018133504121751562 - 0.03271267383612107im; … ; -0.0031381006563408623 + 0.04003028768099851im 0.04778009935312726 - 0.03651095527562106im … 0.003015219483363534 - 0.07964699598847072im -0.08156440388682734 - 0.039869317637420035im; 0.04927622207953019 - 0.025128422209370713im -0.014393412587999454 - 0.07464461727964515im … -0.03403203632251592 - 0.03553726879665284im -0.028895801738274773 + 0.027021060683940768im;;; 0.030845904940947154 + 0.026817688752578187im -0.027062387708437254 + 0.03683502036553962im … -0.019690067132166672 + 0.088893080680584im 0.04034083883767831 + 0.11459588028629433im; -0.029680342404074807 + 0.02505175705101961im 0.01002010665417373 + 0.007831809331826846im … 0.030977947955482688 + 0.08246611193169345im 0.04293581826282304 + 0.04817703764961104im; … ; 0.003972336755123887 + 0.03543863977158726im 0.003572456264577922 + 0.0033854984526974392im … 0.046885550633714024 + 0.010135042196543285im -0.007207558935056414 + 0.009644126561549254im; 0.01792919672925055 + 0.03742788200192308im 0.0018524493798916727 + 0.02793476441686083im … 0.009245765976725991 - 0.003430142070032907im -0.032163052640405296 + 0.07672292007237189im;;; 0.004261652807408306 - 0.004093384440105548im -0.027659087722437636 + 0.08140201745283376im … 0.058066527967778406 + 0.1626067230500488im 0.17440026471333525 + 0.08960602056255432im; -0.044331517372685696 + 0.0830791670641476im 0.020157577872113062 + 0.06561066007435759im … 0.09804949812981496 + 0.06523290728103188im 0.052123368511891414 + 0.0015024733146029im; … ; 0.03319732939398483 + 0.0908373498681965im 0.044170392681494655 + 0.03755489687427037im … 0.027898811010532355 - 0.009565537140472358im -0.022804806514567524 + 0.05517949533387413im; 0.11338556092355727 + 0.061549015968531365im 0.020106256825209116 + 0.01565922034251487im … -0.027358864333459333 + 0.0638573881936704im 0.05771247552293106 + 0.17160610372852914im;;; … ;;; 0.05222590681421437 + 0.04517847195429185im -0.011966537820602901 + 0.02240766164637048im … -0.0018971060250184482 + 0.02053668972030554im 0.016242870374520418 + 0.07976589415547547im; 0.042208554253002135 - 0.004341703102375999im -0.013826991367134042 + 0.03779588083071174im … 0.008598205928300254 + 0.06507947097893446im 0.09575643753003932 + 0.06746591586581972im; … ; 0.031000096453829153 - 0.0018420136781256632im -0.009990499207717246 - 0.0630929086862747im … -0.1654117062686327 - 0.09001032090963348im -0.047528992769322875 + 0.039145817802211026im; 0.010931117708390524 + 0.0034225686558312395im -0.042734696252293196 - 0.012915475682056837im … -0.03918517918060432 + 0.033466257732670895im 0.016158690309611812 + 0.01580416698314209im;;; 0.01374656866901442 + 0.019876685404868213im -0.004500687815858341 + 0.053228064129712094im … -0.023685937388947576 - 0.04731992800945384im -0.008914848319846583 + 0.02236252214879874im; -0.027926696973812094 + 0.036781972988652115im 0.028389447117480895 + 0.10142214322929202im … 0.02254591206581126 + 0.04361241978856141im 0.04076233706031871 - 0.0009729114506480057im; … ; -0.030740427687487207 - 0.14764847606026896im -0.1038727383932782 - 0.04449573814057044im … -0.04884494881282329 + 0.021700971531797442im 0.08771183302524896 - 0.10604244794524821im; -0.06605076485042473 - 0.018037452820363422im -0.04540470704100624 + 0.04272911492150261im … 0.05735305913659638 - 0.06809733381520441im -0.029372605042916878 - 0.1152207640552323im;;; 0.020163764374682022 - 0.0099163998422713im 0.006584034981273919 - 0.0047219648170526325im … -0.09721564602886462 - 0.039053180470752555im -0.009861958120240872 + 0.01757791841771627im; -0.014501154219409403 + 0.028801713963054188im 0.045530693950999984 + 0.03500921323834305im … -0.011301080507243485 + 0.03925317592912345im -0.0006474778987173024 - 0.011835902049424408im; … ; -0.1407200598015118 - 0.054409556781990345im -0.0206285742139546 + 0.03679136154043558im … 0.09590185765346765 - 0.12380933422199089im -0.04839769317470022 - 0.22959704781311638im; 0.009395057561961859 + 0.03317940565575521im 0.04106207532020699 - 0.012047582904619096im … -0.027249572975354176 - 0.1884320848236684im -0.14734198037347035 - 0.07140829277333094im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488504), converged = true, ρ = [7.589784542237467e-5 0.0011262712728478846 … 0.0066970375501282835 0.0011262712728479015; 0.001126271272847888 0.005274334457405981 … 0.005274334457406002 0.0011262712728478948; … ; 0.0066970375501282904 0.005274334457406018 … 0.02324475419114287 0.012258986825315107; 0.0011262712728478948 0.001126271272847888 … 0.012258986825315111 0.0037700086299374993;;; 0.0011262712728478791 0.005274334457405988 … 0.005274334457406028 0.0011262712728479058; 0.00527433445740599 0.014620065304763988 … 0.005274334457406001 0.0025880808748783408; … ; 0.005274334457406031 0.005274334457406016 … 0.01810768664621975 0.008922003044802623; 0.0011262712728479004 0.0025880808748783408 … 0.008922003044802628 0.002588080874878363;;; 0.006697037550128247 0.01641210910165193 … 0.006697037550128281 0.0037700086299374894; 0.01641210910165193 0.031277839315960766 … 0.00892200304480258 0.008922003044802574; … ; 0.006697037550128284 0.008922003044802595 … 0.016476756359521345 0.00892200304480262; 0.0037700086299374833 0.008922003044802574 … 0.008922003044802628 0.0037700086299374933;;; … ;;; 0.0198538398534662 0.016412109101651938 … 0.03715667363575684 0.02719080068666134; 0.016412109101651945 0.014620065304763997 … 0.032301272126524734 0.022322100931783165; … ; 0.03715667363575685 0.03230127212652475 … 0.04629698070152884 0.04263658273152828; 0.02719080068666134 0.02232210093178317 … 0.04263658273152828 0.034772229142088065;;; 0.0066970375501282575 0.005274334457405995 … 0.02324475419114283 0.012258986825315092; 0.005274334457405999 0.005274334457405986 … 0.018107686646219687 0.008922003044802587; … ; 0.023244754191142837 0.018107686646219704 … 0.040371110335672124 0.0314916038114861; 0.012258986825315087 0.008922003044802587 … 0.03149160381148611 0.020047163432829036;;; 0.0011262712728478833 0.0011262712728478867 … 0.012258986825315106 0.0037700086299374976; 0.001126271272847888 0.0025880808748783312 … 0.00892200304480259 0.002588080874878345; … ; 0.012258986825315107 0.008922003044802607 … 0.03149160381148613 0.020047163432829057; 0.0037700086299374924 0.002588080874878345 … 0.020047163432829057 0.008952603496839516;;;;], eigenvalues = [[-0.1783683565394953, 0.2624919449911442, 0.26249194499114425, 0.26249194499114437, 0.35469214816757494, 0.3546921481675755, 0.35469214817531963], [-0.12755037617939533, 0.06475320594666933, 0.2254516651738605, 0.22545166517386062, 0.3219776496112936, 0.3892227690848208, 0.38922276908482156], [-0.10818729216529163, 0.07755003473403699, 0.17278328011450358, 0.17278328011450375, 0.28435185362005977, 0.3305476484334147, 0.5267232426394379], [-0.05777325374464233, 0.012724782205245415, 0.09766073750132476, 0.18417825332949359, 0.3152284179601503, 0.472031227759707, 0.49791351803885003]], 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 = 0.27342189930560207, n_iter = 10, ψ = Matrix{ComplexF64}[[0.871395117393319 + 0.3773251073145079im 1.7280159747591987e-13 - 1.6591257959595144e-13im … -5.421784891870838e-13 - 7.302878667898811e-13im -1.1149016844199581e-7 - 1.9143354277976696e-7im; 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