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#788"{DFTK.var"#anderson#787#789"{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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149])], 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149]), 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 = [0.05657898059131434 - 0.10983380157630904im -0.01743451312842317 - 0.06291224753944674im … 0.07393223078472752 - 0.011751146925664245im 0.11737779101680199 - 0.03082703341894221im; -0.0013052403383392273 - 0.013358093693566506im 0.057242760734519685 + 0.04833796701767306im … 0.010106325197170194 - 0.1040710934257609im 0.04140833156480458 - 0.06097186856927095im; … ; -0.0007156512048768979 - 0.062481271234806124im 0.025236714305006208 - 0.06458289781272072im … 0.11646137179332747 - 0.10312417847253413im 0.03037153807874985 - 0.11832232782225957im; 0.0879447086199421 - 0.013592468888093602im 0.05483099479149993 - 0.11728047597665472im … -0.00668278607357939 - 0.034187827723549086im 0.027223591948692245 + 0.03375741061059396im;;; 0.03706603351223468 - 0.06781481511431384im 0.0004515000509748377 - 0.02038386734220715im … 0.03944867713527816 - 0.08996562821713697im 0.04529675935117126 - 0.06298285416060663im; 0.03208880630426775 - 0.00040018274348740945im 0.1137258755145304 - 0.041510421505065134im … -0.04096741314043592 - 0.04930662263535634im 0.035869031351694426 - 0.03246786062671575im; … ; 0.03220676404750539 + 0.007310102521394676im 0.06725508437693288 - 0.04141181561272919im … 0.0630268002710472 - 0.007059935112440968im 0.03420500596082465 - 0.024245593706668844im; 0.11192113788238944 - 0.05490474827794385im 0.059903849798675884 - 0.1101756259162277im … 0.08223851427945385 + 0.00462256416165209im 0.07523799613824118 + 0.014016570911701616im;;; 0.05329957496595981 - 0.051933852481018304im 0.03632659847983528 - 0.01839707527138512im … -0.024913910009553522 + 0.026416403195126427im 0.10246877135626256 + 0.030715270662443058im; 0.05838808807724402 - 0.06988336586108933im 0.07329622009752364 - 0.09529138676282288im … 0.06185012964106326 + 0.03833785647502227im 0.10330821892799494 - 0.07925685648749203im; … ; 0.0813036665803211 + 0.028913947268845663im 0.08383369316827505 - 0.05744566694585582im … 0.06394534876532194 - 0.006159689280966059im 0.023186326971898596 + 0.015507015104786848im; 0.119368799032936 - 0.030150784750410012im 0.022802101822163624 - 0.09354033835641731im … 0.02162792404788838 - 0.024605156118734095im 0.05753005379953429 + 0.054238474269534216im;;; … ;;; 0.08688067736037358 + 0.05819300621765447im 0.007970183246775724 - 0.05677484697360484im … -0.0483823109909028 - 0.009468210716849577im 0.00480103265333915 + 0.11688719495520368im; 0.06884935606411326 - 0.05559184903066937im -0.05904137732772862 - 0.021383749679635196im … 0.046943715262573474 + 0.05652653640903583im 0.1374620986411276 + 0.044676704441292125im; … ; -0.028246332495413466 - 0.05664606321273478im -0.010515229998861102 - 0.06695014615154908im … -0.012298149604076256 - 0.14989881484015954im -0.03177202858031152 - 0.07339394268348295im; -0.020922647704181178 + 0.020215924539797432im 0.0011640913428795849 - 0.04481031961122605im … -0.007270392606422716 - 0.07798181331955441im -0.04113598704457006 - 0.01746644778248676im;;; 0.040160874120642974 - 0.015295984669432501im -0.051060387324697525 - 0.03302777585896134im … 0.0495805946249991 - 0.0043456352961279855im 0.06890006157662856 + 0.012413392867456036im; -0.04850338862381451 + 0.012103853271253087im -0.05370675041857674 + 0.1009678061382996im … 0.11300223957936648 - 0.03217577573108358im 0.05994022737442423 - 0.04990808521897666im; … ; 0.04181329001395552 - 0.13289311390184294im -0.025354969214549328 - 0.12131427499310662im … 0.03883390368443969 + 0.028961734961596923im 0.13326311916454747 - 0.05999304279505793im; -0.007071835929909967 - 0.06272273275929159im -0.033518121649236995 - 0.07110546872095122im … 0.11914999079370198 - 0.04250804382944709im 0.06348847458824516 - 0.08699676011078347im;;; 0.049939928491538735 - 0.03304149947862289im -0.028721017063958985 - 0.0560125761122712im … 0.030380248575688905 - 0.024829395071134998im 0.06550235697071219 + 0.01694215687448157im; 0.009221920044081608 + 0.03568030514335756im 0.013377542965412707 + 0.09470742589216306im … 0.0636666121475401 - 0.07946339274456371im 0.037381601876773245 - 0.014628964456835557im; … ; -0.0027930881088138893 - 0.15532436395529903im -0.01509885729885881 - 0.09224031355880344im … 0.22133166030653098 - 0.025329351834329994im 0.13714772011602133 - 0.18355536735457617im; 0.02137626988184499 - 0.011253654011730369im 0.02075026708816234 - 0.07795782801386994im … 0.0811014622731885 - 0.14392769236528585im -0.02119865613952389 - 0.10119164657975235im],)]), 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149])], 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149]), 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 = [0.05657898059131434 - 0.10983380157630904im -0.01743451312842317 - 0.06291224753944674im … 0.07393223078472752 - 0.011751146925664245im 0.11737779101680199 - 0.03082703341894221im; -0.0013052403383392273 - 0.013358093693566506im 0.057242760734519685 + 0.04833796701767306im … 0.010106325197170194 - 0.1040710934257609im 0.04140833156480458 - 0.06097186856927095im; … ; -0.0007156512048768979 - 0.062481271234806124im 0.025236714305006208 - 0.06458289781272072im … 0.11646137179332747 - 0.10312417847253413im 0.03037153807874985 - 0.11832232782225957im; 0.0879447086199421 - 0.013592468888093602im 0.05483099479149993 - 0.11728047597665472im … -0.00668278607357939 - 0.034187827723549086im 0.027223591948692245 + 0.03375741061059396im;;; 0.03706603351223468 - 0.06781481511431384im 0.0004515000509748377 - 0.02038386734220715im … 0.03944867713527816 - 0.08996562821713697im 0.04529675935117126 - 0.06298285416060663im; 0.03208880630426775 - 0.00040018274348740945im 0.1137258755145304 - 0.041510421505065134im … -0.04096741314043592 - 0.04930662263535634im 0.035869031351694426 - 0.03246786062671575im; … ; 0.03220676404750539 + 0.007310102521394676im 0.06725508437693288 - 0.04141181561272919im … 0.0630268002710472 - 0.007059935112440968im 0.03420500596082465 - 0.024245593706668844im; 0.11192113788238944 - 0.05490474827794385im 0.059903849798675884 - 0.1101756259162277im … 0.08223851427945385 + 0.00462256416165209im 0.07523799613824118 + 0.014016570911701616im;;; 0.05329957496595981 - 0.051933852481018304im 0.03632659847983528 - 0.01839707527138512im … -0.024913910009553522 + 0.026416403195126427im 0.10246877135626256 + 0.030715270662443058im; 0.05838808807724402 - 0.06988336586108933im 0.07329622009752364 - 0.09529138676282288im … 0.06185012964106326 + 0.03833785647502227im 0.10330821892799494 - 0.07925685648749203im; … ; 0.0813036665803211 + 0.028913947268845663im 0.08383369316827505 - 0.05744566694585582im … 0.06394534876532194 - 0.006159689280966059im 0.023186326971898596 + 0.015507015104786848im; 0.119368799032936 - 0.030150784750410012im 0.022802101822163624 - 0.09354033835641731im … 0.02162792404788838 - 0.024605156118734095im 0.05753005379953429 + 0.054238474269534216im;;; … ;;; 0.08688067736037358 + 0.05819300621765447im 0.007970183246775724 - 0.05677484697360484im … -0.0483823109909028 - 0.009468210716849577im 0.00480103265333915 + 0.11688719495520368im; 0.06884935606411326 - 0.05559184903066937im -0.05904137732772862 - 0.021383749679635196im … 0.046943715262573474 + 0.05652653640903583im 0.1374620986411276 + 0.044676704441292125im; … ; -0.028246332495413466 - 0.05664606321273478im -0.010515229998861102 - 0.06695014615154908im … -0.012298149604076256 - 0.14989881484015954im -0.03177202858031152 - 0.07339394268348295im; -0.020922647704181178 + 0.020215924539797432im 0.0011640913428795849 - 0.04481031961122605im … -0.007270392606422716 - 0.07798181331955441im -0.04113598704457006 - 0.01746644778248676im;;; 0.040160874120642974 - 0.015295984669432501im -0.051060387324697525 - 0.03302777585896134im … 0.0495805946249991 - 0.0043456352961279855im 0.06890006157662856 + 0.012413392867456036im; -0.04850338862381451 + 0.012103853271253087im -0.05370675041857674 + 0.1009678061382996im … 0.11300223957936648 - 0.03217577573108358im 0.05994022737442423 - 0.04990808521897666im; … ; 0.04181329001395552 - 0.13289311390184294im -0.025354969214549328 - 0.12131427499310662im … 0.03883390368443969 + 0.028961734961596923im 0.13326311916454747 - 0.05999304279505793im; -0.007071835929909967 - 0.06272273275929159im -0.033518121649236995 - 0.07110546872095122im … 0.11914999079370198 - 0.04250804382944709im 0.06348847458824516 - 0.08699676011078347im;;; 0.049939928491538735 - 0.03304149947862289im -0.028721017063958985 - 0.0560125761122712im … 0.030380248575688905 - 0.024829395071134998im 0.06550235697071219 + 0.01694215687448157im; 0.009221920044081608 + 0.03568030514335756im 0.013377542965412707 + 0.09470742589216306im … 0.0636666121475401 - 0.07946339274456371im 0.037381601876773245 - 0.014628964456835557im; … ; -0.0027930881088138893 - 0.15532436395529903im -0.01509885729885881 - 0.09224031355880344im … 0.22133166030653098 - 0.025329351834329994im 0.13714772011602133 - 0.18355536735457617im; 0.02137626988184499 - 0.011253654011730369im 0.02075026708816234 - 0.07795782801386994im … 0.0811014622731885 - 0.14392769236528585im -0.02119865613952389 - 0.10119164657975235im],)]), 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149])], 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149]), 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 = [0.05657898059131434 - 0.10983380157630904im -0.01743451312842317 - 0.06291224753944674im … 0.07393223078472752 - 0.011751146925664245im 0.11737779101680199 - 0.03082703341894221im; -0.0013052403383392273 - 0.013358093693566506im 0.057242760734519685 + 0.04833796701767306im … 0.010106325197170194 - 0.1040710934257609im 0.04140833156480458 - 0.06097186856927095im; … ; -0.0007156512048768979 - 0.062481271234806124im 0.025236714305006208 - 0.06458289781272072im … 0.11646137179332747 - 0.10312417847253413im 0.03037153807874985 - 0.11832232782225957im; 0.0879447086199421 - 0.013592468888093602im 0.05483099479149993 - 0.11728047597665472im … -0.00668278607357939 - 0.034187827723549086im 0.027223591948692245 + 0.03375741061059396im;;; 0.03706603351223468 - 0.06781481511431384im 0.0004515000509748377 - 0.02038386734220715im … 0.03944867713527816 - 0.08996562821713697im 0.04529675935117126 - 0.06298285416060663im; 0.03208880630426775 - 0.00040018274348740945im 0.1137258755145304 - 0.041510421505065134im … -0.04096741314043592 - 0.04930662263535634im 0.035869031351694426 - 0.03246786062671575im; … ; 0.03220676404750539 + 0.007310102521394676im 0.06725508437693288 - 0.04141181561272919im … 0.0630268002710472 - 0.007059935112440968im 0.03420500596082465 - 0.024245593706668844im; 0.11192113788238944 - 0.05490474827794385im 0.059903849798675884 - 0.1101756259162277im … 0.08223851427945385 + 0.00462256416165209im 0.07523799613824118 + 0.014016570911701616im;;; 0.05329957496595981 - 0.051933852481018304im 0.03632659847983528 - 0.01839707527138512im … -0.024913910009553522 + 0.026416403195126427im 0.10246877135626256 + 0.030715270662443058im; 0.05838808807724402 - 0.06988336586108933im 0.07329622009752364 - 0.09529138676282288im … 0.06185012964106326 + 0.03833785647502227im 0.10330821892799494 - 0.07925685648749203im; … ; 0.0813036665803211 + 0.028913947268845663im 0.08383369316827505 - 0.05744566694585582im … 0.06394534876532194 - 0.006159689280966059im 0.023186326971898596 + 0.015507015104786848im; 0.119368799032936 - 0.030150784750410012im 0.022802101822163624 - 0.09354033835641731im … 0.02162792404788838 - 0.024605156118734095im 0.05753005379953429 + 0.054238474269534216im;;; … ;;; 0.08688067736037358 + 0.05819300621765447im 0.007970183246775724 - 0.05677484697360484im … -0.0483823109909028 - 0.009468210716849577im 0.00480103265333915 + 0.11688719495520368im; 0.06884935606411326 - 0.05559184903066937im -0.05904137732772862 - 0.021383749679635196im … 0.046943715262573474 + 0.05652653640903583im 0.1374620986411276 + 0.044676704441292125im; … ; -0.028246332495413466 - 0.05664606321273478im -0.010515229998861102 - 0.06695014615154908im … -0.012298149604076256 - 0.14989881484015954im -0.03177202858031152 - 0.07339394268348295im; -0.020922647704181178 + 0.020215924539797432im 0.0011640913428795849 - 0.04481031961122605im … -0.007270392606422716 - 0.07798181331955441im -0.04113598704457006 - 0.01746644778248676im;;; 0.040160874120642974 - 0.015295984669432501im -0.051060387324697525 - 0.03302777585896134im … 0.0495805946249991 - 0.0043456352961279855im 0.06890006157662856 + 0.012413392867456036im; -0.04850338862381451 + 0.012103853271253087im -0.05370675041857674 + 0.1009678061382996im … 0.11300223957936648 - 0.03217577573108358im 0.05994022737442423 - 0.04990808521897666im; … ; 0.04181329001395552 - 0.13289311390184294im -0.025354969214549328 - 0.12131427499310662im … 0.03883390368443969 + 0.028961734961596923im 0.13326311916454747 - 0.05999304279505793im; -0.007071835929909967 - 0.06272273275929159im -0.033518121649236995 - 0.07110546872095122im … 0.11914999079370198 - 0.04250804382944709im 0.06348847458824516 - 0.08699676011078347im;;; 0.049939928491538735 - 0.03304149947862289im -0.028721017063958985 - 0.0560125761122712im … 0.030380248575688905 - 0.024829395071134998im 0.06550235697071219 + 0.01694215687448157im; 0.009221920044081608 + 0.03568030514335756im 0.013377542965412707 + 0.09470742589216306im … 0.0636666121475401 - 0.07946339274456371im 0.037381601876773245 - 0.014628964456835557im; … ; -0.0027930881088138893 - 0.15532436395529903im -0.01509885729885881 - 0.09224031355880344im … 0.22133166030653098 - 0.025329351834329994im 0.13714772011602133 - 0.18355536735457617im; 0.02137626988184499 - 0.011253654011730369im 0.02075026708816234 - 0.07795782801386994im … 0.0811014622731885 - 0.14392769236528585im -0.02119865613952389 - 0.10119164657975235im],)]), 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149])], 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), [-12.247569668723575 -11.100308396742268 … -8.289845772412386 -11.100308396742328; -11.100308396742268 -9.130057825947743 … -9.13005779589645 -11.10030835675929; … ; -8.289845772412386 -9.13005779589645 … -4.149589921643221 -6.287956198199222; -11.100308396742326 -11.100308356759292 … -6.287956198199223 -9.111848223577336;;; -11.10030839674227 -9.130057825947741 … -9.130057795896452 -11.100308356759292; -9.130057825947743 -6.903159481982108 … -9.130057827297424 -10.053883826552077; … ; -9.13005779589645 -9.130057827297424 … -5.294353669214326 -7.54739920652157; -11.10030835675929 -10.053883826552077 … -7.547399206521571 -10.053883826552184;;; -8.289845772412685 -6.307621931516694 … -8.289845781011639 -9.111848193526006; -6.307621931516696 -4.516655665815714 … -7.547399237611402 -7.547399206521803; … ; -8.289845781011637 -7.547399237611401 … -5.768969083581161 -7.547399237611473; -9.111848193526004 -7.547399206521802 … -7.547399237611474 -9.111848224927243;;; … ;;; -5.301031718249745 -6.3076219557889015 … -2.5497035732759783 -3.8495821793877756; -6.307621955788902 -6.903159495208937 … -3.3290606985462254 -4.878419358630603; … ; -2.5497035732759774 -3.329060698546226 … -1.2567984709024764 -1.81419474604104; -3.8495821793877743 -4.878419358630604 … -1.8141947460410397 -2.714767335322585;;; -8.289845772412388 -9.13005779589645 … -4.149589921643221 -6.28795619819922; -9.130057795896452 -9.130057827297422 … -5.294353669214324 -7.547399206521569; … ; -4.149589921643221 -5.294353669214326 … -1.9094492399152898 -2.894612367852231; -6.287956198199221 -7.54739920652157 … -2.8946123678522304 -4.485542759371963;;; -11.100308396742328 -11.100308356759292 … -6.287956198199222 -9.111848223577335; -11.10030835675929 -10.053883826552077 … -7.547399206521572 -10.053883826552182; … ; -6.28795619819922 -7.547399206521572 … -2.8946123678522304 -4.485542759371963; -9.111848223577336 -10.053883826552182 … -4.485542759371964 -6.871104500135149]), 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 = [0.05657898059131434 - 0.10983380157630904im -0.01743451312842317 - 0.06291224753944674im … 0.07393223078472752 - 0.011751146925664245im 0.11737779101680199 - 0.03082703341894221im; -0.0013052403383392273 - 0.013358093693566506im 0.057242760734519685 + 0.04833796701767306im … 0.010106325197170194 - 0.1040710934257609im 0.04140833156480458 - 0.06097186856927095im; … ; -0.0007156512048768979 - 0.062481271234806124im 0.025236714305006208 - 0.06458289781272072im … 0.11646137179332747 - 0.10312417847253413im 0.03037153807874985 - 0.11832232782225957im; 0.0879447086199421 - 0.013592468888093602im 0.05483099479149993 - 0.11728047597665472im … -0.00668278607357939 - 0.034187827723549086im 0.027223591948692245 + 0.03375741061059396im;;; 0.03706603351223468 - 0.06781481511431384im 0.0004515000509748377 - 0.02038386734220715im … 0.03944867713527816 - 0.08996562821713697im 0.04529675935117126 - 0.06298285416060663im; 0.03208880630426775 - 0.00040018274348740945im 0.1137258755145304 - 0.041510421505065134im … -0.04096741314043592 - 0.04930662263535634im 0.035869031351694426 - 0.03246786062671575im; … ; 0.03220676404750539 + 0.007310102521394676im 0.06725508437693288 - 0.04141181561272919im … 0.0630268002710472 - 0.007059935112440968im 0.03420500596082465 - 0.024245593706668844im; 0.11192113788238944 - 0.05490474827794385im 0.059903849798675884 - 0.1101756259162277im … 0.08223851427945385 + 0.00462256416165209im 0.07523799613824118 + 0.014016570911701616im;;; 0.05329957496595981 - 0.051933852481018304im 0.03632659847983528 - 0.01839707527138512im … -0.024913910009553522 + 0.026416403195126427im 0.10246877135626256 + 0.030715270662443058im; 0.05838808807724402 - 0.06988336586108933im 0.07329622009752364 - 0.09529138676282288im … 0.06185012964106326 + 0.03833785647502227im 0.10330821892799494 - 0.07925685648749203im; … ; 0.0813036665803211 + 0.028913947268845663im 0.08383369316827505 - 0.05744566694585582im … 0.06394534876532194 - 0.006159689280966059im 0.023186326971898596 + 0.015507015104786848im; 0.119368799032936 - 0.030150784750410012im 0.022802101822163624 - 0.09354033835641731im … 0.02162792404788838 - 0.024605156118734095im 0.05753005379953429 + 0.054238474269534216im;;; … ;;; 0.08688067736037358 + 0.05819300621765447im 0.007970183246775724 - 0.05677484697360484im … -0.0483823109909028 - 0.009468210716849577im 0.00480103265333915 + 0.11688719495520368im; 0.06884935606411326 - 0.05559184903066937im -0.05904137732772862 - 0.021383749679635196im … 0.046943715262573474 + 0.05652653640903583im 0.1374620986411276 + 0.044676704441292125im; … ; -0.028246332495413466 - 0.05664606321273478im -0.010515229998861102 - 0.06695014615154908im … -0.012298149604076256 - 0.14989881484015954im -0.03177202858031152 - 0.07339394268348295im; -0.020922647704181178 + 0.020215924539797432im 0.0011640913428795849 - 0.04481031961122605im … -0.007270392606422716 - 0.07798181331955441im -0.04113598704457006 - 0.01746644778248676im;;; 0.040160874120642974 - 0.015295984669432501im -0.051060387324697525 - 0.03302777585896134im … 0.0495805946249991 - 0.0043456352961279855im 0.06890006157662856 + 0.012413392867456036im; -0.04850338862381451 + 0.012103853271253087im -0.05370675041857674 + 0.1009678061382996im … 0.11300223957936648 - 0.03217577573108358im 0.05994022737442423 - 0.04990808521897666im; … ; 0.04181329001395552 - 0.13289311390184294im -0.025354969214549328 - 0.12131427499310662im … 0.03883390368443969 + 0.028961734961596923im 0.13326311916454747 - 0.05999304279505793im; -0.007071835929909967 - 0.06272273275929159im -0.033518121649236995 - 0.07110546872095122im … 0.11914999079370198 - 0.04250804382944709im 0.06348847458824516 - 0.08699676011078347im;;; 0.049939928491538735 - 0.03304149947862289im -0.028721017063958985 - 0.0560125761122712im … 0.030380248575688905 - 0.024829395071134998im 0.06550235697071219 + 0.01694215687448157im; 0.009221920044081608 + 0.03568030514335756im 0.013377542965412707 + 0.09470742589216306im … 0.0636666121475401 - 0.07946339274456371im 0.037381601876773245 - 0.014628964456835557im; … ; -0.0027930881088138893 - 0.15532436395529903im -0.01509885729885881 - 0.09224031355880344im … 0.22133166030653098 - 0.025329351834329994im 0.13714772011602133 - 0.18355536735457617im; 0.02137626988184499 - 0.011253654011730369im 0.02075026708816234 - 0.07795782801386994im … 0.0811014622731885 - 0.14392769236528585im -0.02119865613952389 - 0.10119164657975235im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488507), converged = true, ρ = [7.58978454272908e-5 0.0011262712728427843 … 0.0066970375501051544 0.0011262712728427877; 0.0011262712728427708 0.005274334457392325 … 0.005274334457392359 0.0011262712728427843; … ; 0.006697037550105144 0.005274334457392363 … 0.02324475419108455 0.01225898682527205; 0.0011262712728427945 0.0011262712728427945 … 0.012258986825272052 0.0037700086299136556;;; 0.0011262712728427866 0.005274334457392335 … 0.005274334457392377 0.0011262712728427923; 0.005274334457392321 0.014620065304756104 … 0.0052743344573923595 0.0025880808748647757; … ; 0.005274334457392369 0.0052743344573923665 … 0.01810768664617485 0.00892200304477393; 0.0011262712728427981 0.0025880808748647843 … 0.00892200304477393 0.002588080874864803;;; 0.006697037550105111 0.01641210910163579 … 0.006697037550105144 0.003770008629913628; 0.016412109101635774 0.031277839315969794 … 0.008922003044773898 0.008922003044773873; … ; 0.006697037550105139 0.008922003044773901 … 0.01647675635948249 0.008922003044773922; 0.003770008629913633 0.00892200304477388 … 0.008922003044773924 0.0037700086299136456;;; … ;;; 0.019853839853435678 0.0164121091016358 … 0.03715667363569448 0.027190800686612053; 0.016412109101635788 0.014620065304756113 … 0.03230127212647325 0.02232210093174851; … ; 0.03715667363569448 0.03230127212647325 … 0.04629698070145751 0.04263658273145839; 0.02719080068661206 0.02232210093174852 … 0.04263658273145839 0.03477222914202501;;; 0.00669703755010512 0.005274334457392348 … 0.023244754191084526 0.01225898682527201; 0.005274334457392335 0.005274334457392328 … 0.01810768664617481 0.008922003044773887; … ; 0.02324475419108452 0.018107686646174813 … 0.04037111033559777 0.031491603811416115; 0.01225898682527202 0.008922003044773894 … 0.03149160381141612 0.020047163432768706;;; 0.0011262712728427888 0.0011262712728427869 … 0.012258986825272034 0.003770008629913638; 0.0011262712728427743 0.0025880808748647683 … 0.008922003044773905 0.0025880808748647813; … ; 0.01225898682527203 0.008922003044773912 … 0.031491603811416136 0.020047163432768727; 0.0037700086299136456 0.0025880808748647895 … 0.020047163432768727 0.008952603496794448;;;;], eigenvalues = [[-0.1783683565395513, 0.2624919449911302, 0.26249194499113043, 0.2624919449911307, 0.35469214816758604, 0.35469214816758676, 0.35469214816800493], [-0.12755037617942935, 0.06475320594661682, 0.22545166517385534, 0.22545166517385562, 0.3219776496112595, 0.3892227690847621, 0.38922276908476233], [-0.10818729216532294, 0.07755003473406998, 0.17278328011445887, 0.1727832801144592, 0.28435185361987597, 0.3305476484331856, 0.5267232426388091], [-0.05777325374463522, 0.012724782205247039, 0.09766073750117876, 0.18417825332946086, 0.31522841795996037, 0.4720312184777458, 0.49791351764439035]], 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 = 0.2734218993055033, n_iter = 10, ψ = Matrix{ComplexF64}[[0.6927856342077392 - 0.6494241697552401im 1.4283486023816008e-13 + 3.029308535717422e-13im … 1.1179481846248122e-11 + 5.407587058888465e-12im -3.882775837567147e-8 - 1.8392438394295294e-8im; 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