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#981"{DFTK.var"#anderson#980#982"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718])], 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), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.021109384576704575 - 0.0468789781215434im -0.0052122486130734965 - 0.04691845858377308im … -0.02586379688803247 - 0.0049019555166200145im 0.002798522479318601 - 0.005637130712493485im; -0.037126180837259465 - 0.08703631053907368im -0.03812831275460774 - 0.0139207154677255im … -0.026512729475532508 - 0.03264141298500736im 0.022091541933636848 - 0.07174144735589502im; … ; -0.006547763365639856 - 0.00466054254271848im -0.016030109505013972 + 0.008775822563261584im … 0.04393242713583426 + 0.0277243111415982im 0.03531276402698015 - 0.005145500894227588im; -0.005189389874655151 + 0.01270357298018418im -0.0016336312038568689 + 0.00011031946450565074im … -0.009461113580485294 + 0.020196662036009998im -0.008066669709711023 + 0.007874405108814016im;;; -0.040093303148874944 - 0.017473700647670662im -0.03070435243713393 - 0.0156514750914199im … -0.024004463504202118 - 0.005145805913833824im -0.028057696739110436 - 0.02113478160211433im; -0.045786075989197206 + 0.013663518956538445im 0.05483451995209229 + 0.04160675380344345im … -0.032266797293843685 - 0.0194939984588159im -0.042467298227104926 - 0.04480386178045325im; … ; -0.026529052559900394 - 0.011694045958327529im -0.017483888210676837 + 0.0020577631543458944im … -0.015416441048430212 + 0.016008190459734756im -0.004283566716470157 - 0.004160103465072654im; -0.020899924435831448 - 0.003780728948813289im -0.022510107020757973 - 0.0007551407328318244im … -0.008313369969166111 + 0.030058635822996272im -0.014033936397533035 - 0.0029597470517295638im;;; -0.0381802395830141 + 0.014445644774530267im -0.01931139146113385 - 0.025142920828814135im … -0.10815089927223742 - 0.011079110895716393im -0.10149332658434532 + 0.03632884192891406im; 0.016110620691439627 + 0.011408358102503721im 0.04289285403139849 - 0.06143549428947868im … -0.0778191964556471 + 0.042336739817093044im -0.04744744946788178 + 0.04318512212963012im; … ; -0.05222740346017923 - 0.016101442734750063im -0.02573864789553517 - 0.002522110646325064im … -0.013908625633478005 + 0.012182338468670784im -0.032640104757988744 - 0.03204730687002323im; -0.061053285217221795 + 0.014198734039762372im -0.02280270476993152 - 0.020013236997928785im … -0.031713052763407565 - 0.02366926534944884im -0.09213599011352605 - 0.02184994379583645im;;; … ;;; -0.0747155855248601 - 0.05903133896199945im -0.053367854929711335 - 0.13293706330655242im … -0.12100435503433864 - 0.15269990195925762im -0.15352565476277852 - 0.09539289682880284im; -0.0543457252940957 - 0.10845972028114645im -0.1048370395733958 - 0.08804226814490318im … -0.04337894776741334 - 0.08312350581720898im -0.05573426640048609 - 0.07760439681714423im; … ; -0.08688336642383983 - 0.09218401170641852im -0.016528792141835464 - 0.01484930496988586im … 0.0712438601578316 - 0.19696293273025822im -0.04284569847723736 - 0.1704227874880838im; -0.11917209677683735 - 0.057240517950960586im 0.004901902289546255 - 0.07245361277718829im … -0.07392552752725931 - 0.22203009249322953im -0.14088391718979887 - 0.16179576606596618im;;; -0.05890422089270807 - 0.1459453732819459im -0.15242917340497786 - 0.13616918715193194im … -0.0723505033745433 - 0.08387768250562463im -0.05651568551180195 - 0.10577323447633152im; -0.09617893979637035 - 0.13707616808199097im -0.13807644280207843 - 0.0497288324467847im … -0.024299944765448014 - 0.10732527734063554im -0.04614176095847693 - 0.1236449325498472im; … ; 0.009623981857004728 - 0.02611903654012068im 0.042812154119175806 - 0.07116219802091536im … -0.03880061039318478 - 0.11396148787175758im -0.01231495905720515 - 0.022848052400990315im; 0.000669750978908118 - 0.09351899946733067im -0.03423649804397413 - 0.17039768198330868im … -0.08571627887468226 - 0.08379412673767092im -0.030108138514044973 - 0.07186439477689767im;;; -0.05501605612106147 - 0.08604600934509309im -0.07991796592533143 - 0.036187934061121946im … -0.046424724960535554 - 0.048216984437557404im -0.04611630205546449 - 0.06739005255277353im; -0.02868032361836299 - 0.10033507549254647im -0.06246848515794762 - 0.04540875005140352im … -0.0428144596702319 - 0.07314681511118397im -0.0037564064395387772 - 0.06635340481303445im; … ; 0.05695417106738938 - 0.061551990886992466im -0.011901526532048689 - 0.07140712599406693im … 0.037070262494344204 + 0.06373469252550396im 0.10655586558903243 + 0.007912735757337743im; -0.02762700780254853 - 0.09508566833569339im -0.08923170604399108 - 0.07673681718770674im … 0.010136865504031803 - 0.012485900993097664im 0.032911047446283925 - 0.08321087761204402im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718])], 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), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.021109384576704575 - 0.0468789781215434im -0.0052122486130734965 - 0.04691845858377308im … -0.02586379688803247 - 0.0049019555166200145im 0.002798522479318601 - 0.005637130712493485im; -0.037126180837259465 - 0.08703631053907368im -0.03812831275460774 - 0.0139207154677255im … -0.026512729475532508 - 0.03264141298500736im 0.022091541933636848 - 0.07174144735589502im; … ; -0.006547763365639856 - 0.00466054254271848im -0.016030109505013972 + 0.008775822563261584im … 0.04393242713583426 + 0.0277243111415982im 0.03531276402698015 - 0.005145500894227588im; -0.005189389874655151 + 0.01270357298018418im -0.0016336312038568689 + 0.00011031946450565074im … -0.009461113580485294 + 0.020196662036009998im -0.008066669709711023 + 0.007874405108814016im;;; -0.040093303148874944 - 0.017473700647670662im -0.03070435243713393 - 0.0156514750914199im … -0.024004463504202118 - 0.005145805913833824im -0.028057696739110436 - 0.02113478160211433im; -0.045786075989197206 + 0.013663518956538445im 0.05483451995209229 + 0.04160675380344345im … -0.032266797293843685 - 0.0194939984588159im -0.042467298227104926 - 0.04480386178045325im; … ; -0.026529052559900394 - 0.011694045958327529im -0.017483888210676837 + 0.0020577631543458944im … -0.015416441048430212 + 0.016008190459734756im -0.004283566716470157 - 0.004160103465072654im; 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-0.0543457252940957 - 0.10845972028114645im -0.1048370395733958 - 0.08804226814490318im … -0.04337894776741334 - 0.08312350581720898im -0.05573426640048609 - 0.07760439681714423im; … ; -0.08688336642383983 - 0.09218401170641852im -0.016528792141835464 - 0.01484930496988586im … 0.0712438601578316 - 0.19696293273025822im -0.04284569847723736 - 0.1704227874880838im; -0.11917209677683735 - 0.057240517950960586im 0.004901902289546255 - 0.07245361277718829im … -0.07392552752725931 - 0.22203009249322953im -0.14088391718979887 - 0.16179576606596618im;;; -0.05890422089270807 - 0.1459453732819459im -0.15242917340497786 - 0.13616918715193194im … -0.0723505033745433 - 0.08387768250562463im -0.05651568551180195 - 0.10577323447633152im; -0.09617893979637035 - 0.13707616808199097im -0.13807644280207843 - 0.0497288324467847im … -0.024299944765448014 - 0.10732527734063554im -0.04614176095847693 - 0.1236449325498472im; … ; 0.009623981857004728 - 0.02611903654012068im 0.042812154119175806 - 0.07116219802091536im … -0.03880061039318478 - 0.11396148787175758im -0.01231495905720515 - 0.022848052400990315im; 0.000669750978908118 - 0.09351899946733067im -0.03423649804397413 - 0.17039768198330868im … -0.08571627887468226 - 0.08379412673767092im -0.030108138514044973 - 0.07186439477689767im;;; -0.05501605612106147 - 0.08604600934509309im -0.07991796592533143 - 0.036187934061121946im … -0.046424724960535554 - 0.048216984437557404im -0.04611630205546449 - 0.06739005255277353im; -0.02868032361836299 - 0.10033507549254647im -0.06246848515794762 - 0.04540875005140352im … -0.0428144596702319 - 0.07314681511118397im -0.0037564064395387772 - 0.06635340481303445im; … ; 0.05695417106738938 - 0.061551990886992466im -0.011901526532048689 - 0.07140712599406693im … 0.037070262494344204 + 0.06373469252550396im 0.10655586558903243 + 0.007912735757337743im; -0.02762700780254853 - 0.09508566833569339im -0.08923170604399108 - 0.07673681718770674im … 0.010136865504031803 - 0.012485900993097664im 0.032911047446283925 - 0.08321087761204402im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718])], 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), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.021109384576704575 - 0.0468789781215434im -0.0052122486130734965 - 0.04691845858377308im … -0.02586379688803247 - 0.0049019555166200145im 0.002798522479318601 - 0.005637130712493485im; -0.037126180837259465 - 0.08703631053907368im -0.03812831275460774 - 0.0139207154677255im … -0.026512729475532508 - 0.03264141298500736im 0.022091541933636848 - 0.07174144735589502im; … ; -0.006547763365639856 - 0.00466054254271848im -0.016030109505013972 + 0.008775822563261584im … 0.04393242713583426 + 0.0277243111415982im 0.03531276402698015 - 0.005145500894227588im; -0.005189389874655151 + 0.01270357298018418im -0.0016336312038568689 + 0.00011031946450565074im … -0.009461113580485294 + 0.020196662036009998im -0.008066669709711023 + 0.007874405108814016im;;; -0.040093303148874944 - 0.017473700647670662im -0.03070435243713393 - 0.0156514750914199im … -0.024004463504202118 - 0.005145805913833824im -0.028057696739110436 - 0.02113478160211433im; -0.045786075989197206 + 0.013663518956538445im 0.05483451995209229 + 0.04160675380344345im … -0.032266797293843685 - 0.0194939984588159im -0.042467298227104926 - 0.04480386178045325im; … ; -0.026529052559900394 - 0.011694045958327529im -0.017483888210676837 + 0.0020577631543458944im … -0.015416441048430212 + 0.016008190459734756im -0.004283566716470157 - 0.004160103465072654im; -0.020899924435831448 - 0.003780728948813289im -0.022510107020757973 - 0.0007551407328318244im … -0.008313369969166111 + 0.030058635822996272im -0.014033936397533035 - 0.0029597470517295638im;;; -0.0381802395830141 + 0.014445644774530267im -0.01931139146113385 - 0.025142920828814135im … -0.10815089927223742 - 0.011079110895716393im -0.10149332658434532 + 0.03632884192891406im; 0.016110620691439627 + 0.011408358102503721im 0.04289285403139849 - 0.06143549428947868im … -0.0778191964556471 + 0.042336739817093044im -0.04744744946788178 + 0.04318512212963012im; … ; -0.05222740346017923 - 0.016101442734750063im -0.02573864789553517 - 0.002522110646325064im … -0.013908625633478005 + 0.012182338468670784im -0.032640104757988744 - 0.03204730687002323im; -0.061053285217221795 + 0.014198734039762372im -0.02280270476993152 - 0.020013236997928785im … -0.031713052763407565 - 0.02366926534944884im -0.09213599011352605 - 0.02184994379583645im;;; … ;;; -0.0747155855248601 - 0.05903133896199945im -0.053367854929711335 - 0.13293706330655242im … -0.12100435503433864 - 0.15269990195925762im -0.15352565476277852 - 0.09539289682880284im; -0.0543457252940957 - 0.10845972028114645im -0.1048370395733958 - 0.08804226814490318im … -0.04337894776741334 - 0.08312350581720898im -0.05573426640048609 - 0.07760439681714423im; … ; -0.08688336642383983 - 0.09218401170641852im -0.016528792141835464 - 0.01484930496988586im … 0.0712438601578316 - 0.19696293273025822im -0.04284569847723736 - 0.1704227874880838im; -0.11917209677683735 - 0.057240517950960586im 0.004901902289546255 - 0.07245361277718829im … -0.07392552752725931 - 0.22203009249322953im -0.14088391718979887 - 0.16179576606596618im;;; -0.05890422089270807 - 0.1459453732819459im -0.15242917340497786 - 0.13616918715193194im … -0.0723505033745433 - 0.08387768250562463im -0.05651568551180195 - 0.10577323447633152im; -0.09617893979637035 - 0.13707616808199097im -0.13807644280207843 - 0.0497288324467847im … -0.024299944765448014 - 0.10732527734063554im -0.04614176095847693 - 0.1236449325498472im; … ; 0.009623981857004728 - 0.02611903654012068im 0.042812154119175806 - 0.07116219802091536im … -0.03880061039318478 - 0.11396148787175758im -0.01231495905720515 - 0.022848052400990315im; 0.000669750978908118 - 0.09351899946733067im -0.03423649804397413 - 0.17039768198330868im … -0.08571627887468226 - 0.08379412673767092im -0.030108138514044973 - 0.07186439477689767im;;; -0.05501605612106147 - 0.08604600934509309im -0.07991796592533143 - 0.036187934061121946im … -0.046424724960535554 - 0.048216984437557404im -0.04611630205546449 - 0.06739005255277353im; -0.02868032361836299 - 0.10033507549254647im -0.06246848515794762 - 0.04540875005140352im … -0.0428144596702319 - 0.07314681511118397im -0.0037564064395387772 - 0.06635340481303445im; … ; 0.05695417106738938 - 0.061551990886992466im -0.011901526532048689 - 0.07140712599406693im … 0.037070262494344204 + 0.06373469252550396im 0.10655586558903243 + 0.007912735757337743im; -0.02762700780254853 - 0.09508566833569339im -0.08923170604399108 - 0.07673681718770674im … 0.010136865504031803 - 0.012485900993097664im 0.032911047446283925 - 0.08321087761204402im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718])], 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), [-12.247569668721312 -11.100308396743094 … -8.289845772413114 -11.100308396743154; -11.100308396743094 -9.13005782594853 … -9.130057795897237 -11.100308356760117; … ; -8.289845772413114 -9.130057795897237 … -4.149589921643495 -6.287956198199719; -11.100308396743152 -11.100308356760118 … -6.28795619819972 -9.111848223578203;;; -11.100308396743095 -9.130057825948528 … -9.13005779589724 -11.100308356760118; -9.13005782594853 -6.903159481982653 … -9.130057827298211 -10.053883826552989; … ; -9.130057795897237 -9.130057827298211 … -5.294353669214738 -7.547399206522229; -11.100308356760117 -10.053883826552989 … -7.54739920652223 -10.053883826553093;;; -8.289845772413413 -6.3076219315171915 … -8.289845781012367 -9.111848193526873; -6.307621931517193 -4.516655665816065 … -7.547399237612062 -7.547399206522462; … ; -8.289845781012366 -7.54739923761206 … -5.768969083581637 -7.547399237612133; -9.111848193526873 -7.547399206522462 … -7.547399237612133 -9.11184822492811;;; … ;;; -5.301031718250142 -6.3076219557894 … -2.5497035732761826 -3.8495821793880385; -6.3076219557894 -6.903159495209482 … -3.3290606985464897 -4.878419358630975; … ; -2.549703573276182 -3.32906069854649 … -1.2567984709026976 -1.814194746041232; -3.849582179388039 -4.8784193586309765 … -1.814194746041232 -2.714767335322775;;; -8.289845772413116 -9.130057795897237 … -4.149589921643496 -6.287956198199718; -9.130057795897239 -9.13005782729821 … -5.294353669214737 -7.547399206522229; … ; -4.149589921643496 -5.294353669214738 … -1.9094492399154621 -2.8946123678524063; -6.287956198199719 -7.547399206522229 … -2.894612367852406 -4.4855427593722474;;; -11.100308396743154 -11.100308356760118 … -6.28795619819972 -9.111848223578201; -11.100308356760117 -10.053883826552989 … -7.547399206522232 -10.053883826553093; … ; -6.287956198199718 -7.547399206522232 … -2.894612367852406 -4.485542759372246; -9.111848223578203 -10.053883826553093 … -4.4855427593722474 -6.871104500135718]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.021109384576704575 - 0.0468789781215434im -0.0052122486130734965 - 0.04691845858377308im … -0.02586379688803247 - 0.0049019555166200145im 0.002798522479318601 - 0.005637130712493485im; -0.037126180837259465 - 0.08703631053907368im -0.03812831275460774 - 0.0139207154677255im … -0.026512729475532508 - 0.03264141298500736im 0.022091541933636848 - 0.07174144735589502im; … ; -0.006547763365639856 - 0.00466054254271848im -0.016030109505013972 + 0.008775822563261584im … 0.04393242713583426 + 0.0277243111415982im 0.03531276402698015 - 0.005145500894227588im; -0.005189389874655151 + 0.01270357298018418im -0.0016336312038568689 + 0.00011031946450565074im … -0.009461113580485294 + 0.020196662036009998im -0.008066669709711023 + 0.007874405108814016im;;; -0.040093303148874944 - 0.017473700647670662im -0.03070435243713393 - 0.0156514750914199im … -0.024004463504202118 - 0.005145805913833824im -0.028057696739110436 - 0.02113478160211433im; -0.045786075989197206 + 0.013663518956538445im 0.05483451995209229 + 0.04160675380344345im … -0.032266797293843685 - 0.0194939984588159im -0.042467298227104926 - 0.04480386178045325im; … ; -0.026529052559900394 - 0.011694045958327529im -0.017483888210676837 + 0.0020577631543458944im … -0.015416441048430212 + 0.016008190459734756im -0.004283566716470157 - 0.004160103465072654im; -0.020899924435831448 - 0.003780728948813289im -0.022510107020757973 - 0.0007551407328318244im … -0.008313369969166111 + 0.030058635822996272im -0.014033936397533035 - 0.0029597470517295638im;;; -0.0381802395830141 + 0.014445644774530267im -0.01931139146113385 - 0.025142920828814135im … -0.10815089927223742 - 0.011079110895716393im -0.10149332658434532 + 0.03632884192891406im; 0.016110620691439627 + 0.011408358102503721im 0.04289285403139849 - 0.06143549428947868im … -0.0778191964556471 + 0.042336739817093044im -0.04744744946788178 + 0.04318512212963012im; … ; -0.05222740346017923 - 0.016101442734750063im -0.02573864789553517 - 0.002522110646325064im … -0.013908625633478005 + 0.012182338468670784im -0.032640104757988744 - 0.03204730687002323im; -0.061053285217221795 + 0.014198734039762372im -0.02280270476993152 - 0.020013236997928785im … -0.031713052763407565 - 0.02366926534944884im -0.09213599011352605 - 0.02184994379583645im;;; … ;;; -0.0747155855248601 - 0.05903133896199945im -0.053367854929711335 - 0.13293706330655242im … -0.12100435503433864 - 0.15269990195925762im -0.15352565476277852 - 0.09539289682880284im; -0.0543457252940957 - 0.10845972028114645im -0.1048370395733958 - 0.08804226814490318im … -0.04337894776741334 - 0.08312350581720898im -0.05573426640048609 - 0.07760439681714423im; … ; -0.08688336642383983 - 0.09218401170641852im -0.016528792141835464 - 0.01484930496988586im … 0.0712438601578316 - 0.19696293273025822im -0.04284569847723736 - 0.1704227874880838im; -0.11917209677683735 - 0.057240517950960586im 0.004901902289546255 - 0.07245361277718829im … -0.07392552752725931 - 0.22203009249322953im -0.14088391718979887 - 0.16179576606596618im;;; -0.05890422089270807 - 0.1459453732819459im -0.15242917340497786 - 0.13616918715193194im … -0.0723505033745433 - 0.08387768250562463im -0.05651568551180195 - 0.10577323447633152im; -0.09617893979637035 - 0.13707616808199097im -0.13807644280207843 - 0.0497288324467847im … -0.024299944765448014 - 0.10732527734063554im -0.04614176095847693 - 0.1236449325498472im; … ; 0.009623981857004728 - 0.02611903654012068im 0.042812154119175806 - 0.07116219802091536im … -0.03880061039318478 - 0.11396148787175758im -0.01231495905720515 - 0.022848052400990315im; 0.000669750978908118 - 0.09351899946733067im -0.03423649804397413 - 0.17039768198330868im … -0.08571627887468226 - 0.08379412673767092im -0.030108138514044973 - 0.07186439477689767im;;; -0.05501605612106147 - 0.08604600934509309im -0.07991796592533143 - 0.036187934061121946im … -0.046424724960535554 - 0.048216984437557404im -0.04611630205546449 - 0.06739005255277353im; -0.02868032361836299 - 0.10033507549254647im -0.06246848515794762 - 0.04540875005140352im … -0.0428144596702319 - 0.07314681511118397im -0.0037564064395387772 - 0.06635340481303445im; … ; 0.05695417106738938 - 0.061551990886992466im -0.011901526532048689 - 0.07140712599406693im … 0.037070262494344204 + 0.06373469252550396im 0.10655586558903243 + 0.007912735757337743im; -0.02762700780254853 - 0.09508566833569339im -0.08923170604399108 - 0.07673681718770674im … 0.010136865504031803 - 0.012485900993097664im 0.032911047446283925 - 0.08321087761204402im],)])]), 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 = [7.589784541475136e-5 0.0011262712728471245 … 0.00669703755011029 0.0011262712728471313; 0.001126271272847111 0.005274334457401341 … 0.005274334457401382 0.0011262712728471146; … ; 0.006697037550110281 0.0052743344574013775 … 0.02324475419099931 0.01225898682524676; 0.0011262712728471213 0.001126271272847111 … 0.012258986825246754 0.003770008629926539;;; 0.0011262712728471235 0.005274334457401363 … 0.005274334457401392 0.0011262712728471339; 0.0052743344574013515 0.014620065304731054 … 0.005274334457401375 0.002588080874876802; … ; 0.005274334457401377 0.005274334457401373 … 0.018107686646125772 0.00892200304477185; 0.0011262712728471224 0.002588080874876798 … 0.008922003044771847 0.002588080874876814;;; 0.006697037550110257 0.01641210910160089 … 0.006697037550110288 0.00377000862992654; 0.016412109101600878 0.03127783931586907 … 0.008922003044771823 0.00892200304477182; … ; 0.00669703755011028 0.00892200304477182 … 0.016476756359446874 0.00892200304477185; 0.00377000862992653 0.00892200304477182 … 0.008922003044771847 0.0037700086299265346;;; … ;;; 0.01985383985337751 0.016412109101600902 … 0.03715667363557354 0.027190800686513878; 0.01641210910160089 0.014620065304731068 … 0.03230127212636677 0.02232210093168122; … ; 0.037156673635573526 0.03230127212636676 … 0.046296980701395554 0.04263658273134989; 0.02719080068651387 0.022322100931681223 … 0.04263658273134989 0.03477222914190213;;; 0.006697037550110266 0.005274334457401371 … 0.02324475419099929 0.01225898682524675; 0.005274334457401359 0.005274334457401343 … 0.018107686646125734 0.008922003044771826; … ; 0.023244754190999282 0.01810768664612573 … 0.04037111033548432 0.03149160381129677; 0.01225898682524674 0.008922003044771828 … 0.031491603811296766 0.02004716343269274;;; 0.0011262712728471256 0.001126271272847128 … 0.012258986825246758 0.0037700086299265424; 0.0011262712728471156 0.0025880808748767817 … 0.00892200304477184 0.002588080874876804; … ; 0.012258986825246745 0.008922003044771837 … 0.03149160381129679 0.02004716343269275; 0.0037700086299265302 0.0025880808748768008 … 0.020047163432692743 0.008952603496782754;;;;], eigenvalues = [[-0.17836835653931574, 0.2624919449914865, 0.26249194499148654, 0.26249194499148704, 0.3546921481677477, 0.35469214816774897, 0.3546921481677494], [-0.1275503761791658, 0.0647532059468569, 0.2254516651741692, 0.22545166517416937, 0.32197764961149034, 0.38922276908489867, 0.38922276908489956], [-0.10818729216505682, 0.07755003473442561, 0.17278328011470412, 0.17278328011470429, 0.28435185361991516, 0.3305476484331776, 0.5267232426389364], [-0.057773253744318666, 0.012724782205557311, 0.09766073750129055, 0.18417825332972354, 0.3152284179599981, 0.47203121819477734, 0.4979135175983061]], 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 = 0.2734218993057011, n_iter = 10, ψ = Matrix{ComplexF64}[[0.4694718092432704 + 0.8254089335311988im -2.676354791838394e-13 - 1.0879506956436577e-14im … 5.399154560564623e-13 + 2.9497742561678733e-12im -2.6005811191947818e-11 - 1.4089203248118746e-10im; 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-0.18254247600480633 + 0.346742907031453im 0.5256442997822305 - 0.3302351991792163im … 0.1643024934472869 + 0.07826932490086773im -3.661062640453702e-7 - 2.020246518140949e-6im; … ; 0.012656123820909209 - 0.0039263147124904176im -0.0002475091483907014 - 5.650975406353482e-5im … 0.0043626028747952295 + 0.01229914077338405im -0.037234174707167354 + 0.027177931761376846im; -0.031253790655673644 + 0.0593671701230603im -0.004499105202921578 + 0.0028265557211445596im … 0.12944692036250366 + 0.061660692458071334im -0.07268957537071334 + 0.4655827429817624im]], residual_norms = [[0.0, 0.0, 4.027735845047507e-12, 7.184796737955391e-13, 1.350879056679226e-9, 2.422747860840746e-10, 1.1599440595186146e-8], [0.0, 0.0, 3.812424157580687e-12, 4.6684793229014795e-12, 1.8645133004432576e-10, 2.847922855675953e-9, 2.599162416739687e-9], [0.0, 0.0, 2.192412323672028e-12, 1.7972543471088783e-12, 7.679214870817265e-11, 2.1554385872924723e-9, 3.2585417919126665e-7], [0.0, 0.0, 0.0, 6.673741839098357e-12, 1.8790280227666011e-10, 6.053782826693995e-6, 4.571618304659002e-6]], n_iter = [5, 3, 3, 3], converged = 1, n_matvec = 115)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21069459576639799, 0.02760843980941172, 0.0023109870025900077, 0.00025843302522577104, 9.832969214807058e-6, 8.951830888254511e-7, 3.1269007227526125e-8, 1.9531225158788634e-9, 2.4239622849784277e-10, 5.171398021761432e-11], history_Etot = [-7.905262535849834, -7.910544303838769, -7.910593444784446, -7.910594393259054, -7.910594396443651, -7.910594396488442, -7.910594396488507, -7.910594396488506, -7.910594396488504, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x7facd208dbdbeaca, runtime_ns = 0x0000000086cdc6cd)