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#914"{DFTK.var"#anderson#913#915"{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 0.14590894423989453 + 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242])], 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242]), 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 = [-0.03304725972785647 - 0.03150355029861916im -0.0575454810484544 + 0.0034042411476910978im … 0.006283094017338462 + 0.026752736701328845im 0.0041410703319941095 - 0.005155526905875678im; -0.03403811516570665 - 0.001501104918944274im -0.02476360313513344 + 0.020506331056656314im … -0.0007006608739560218 + 0.02155628433528952im -0.005035404257092268 - 0.006810956592656576im; … ; -0.015407250254568024 + 0.022634436059729694im -0.027967462151544803 - 0.057944924732500555im … -0.0094613771894857 - 0.05269284145938509im -0.10853730130738809 - 0.012363547352029372im; -0.008593804351061583 - 0.05621271916991975im -0.10053226371829362 - 0.04737468301983774im … -0.03255819561861599 + 0.01702002940136517im -0.020453761208438503 + 0.03293222542691511im;;; -0.18605237907142497 - 0.041544197145824656im -0.09544003023214837 + 0.03546376400030633im … -0.0009688101772555146 + 0.019512844881174843im -0.05342679002202509 - 0.06774637668218485im; 0.027550026855776268 - 0.020350593658563572im -0.009027788065938812 - 0.04250850965363443im … -0.016398888035292963 + 0.030930467208716797im -0.01743832597445732 + 0.011733317914135274im; … ; 0.023485812589077896 - 0.06404957415456056im -0.1020784478607042 - 0.09881017072111328im … -0.11040412077439071 - 0.016734753597839845im -0.05564742944583502 + 0.06940951800638288im; -0.10051986358676657 - 0.1583392816876617im -0.2064593757017843 - 0.026655402735947242im … -0.061134903375655386 + 0.07745180837001824im 0.03172123440748032 - 0.029613345825779923im;;; -0.1421350303392288 + 0.07090139367268089im -0.02022535769347779 - 0.014548667714754843im … -0.03533474210554159 - 0.042703191817972705im -0.19356865308992277 - 0.044198025904833176im; -0.011641237518613323 - 0.04087935343317923im -0.07362058152165805 - 0.10119641920732012im … -0.048943199075702506 + 0.012794177081461553im -0.04825635363675015 + 0.018440563684199815im; … ; -0.07436768661692571 - 0.12867359996772393im -0.14784952060853832 - 0.017555197339331363im … -0.0552493955040633 + 0.06852580118750537im 0.030429002582941463 - 0.00863445950652396im; -0.2496888140970461 - 0.06189881528821902im -0.13000874464629136 + 0.07516336284067388im … 0.01953812784908465 + 0.0347231257387455im -0.06376238367713313 - 0.1376601061265196im;;; … ;;; -0.03877140385816161 - 0.010834408929317104im -0.03144762920691717 + 0.029278886652247836im … -0.020311381568683264 + 0.13963592433919386im 0.03194267823015716 + 0.005071631658569574im; -0.09275401322200784 + 0.07771366834501735im 0.002182160431358951 + 0.06825426777007983im … 0.005962725556123965 - 0.03660629912460752im -0.12618559508373994 - 0.0457010819703534im; … ; -0.04314585981751043 + 0.009339986109374438im -0.009975109303120695 + 0.06502471526614216im … 0.10003344900545513 + 0.013442117240718043im 0.009015999824796103 - 0.03692890678896925im; 0.015933271194986748 + 0.06934848643254313im 0.03829360795380675 + 0.032368332392520585im … -0.10267071829549718 + 0.033604556234543524im -0.04449351878971945 + 0.10250703644162297im;;; -0.06201714070478033 + 0.03443848362337619im -0.0363551707627002 + 0.042088646565734966im … 0.056546968511366355 + 0.06805016709597596im -0.026012716364671118 - 0.017199885978019455im; 0.013954809658300113 + 0.0916918473693806im 0.00854624486593393 + 0.007612229486697021im … -0.11127950100544036 - 0.034173433927641356im -0.1380817984628578 + 0.10701366802196251im; … ; -0.02574743139108278 + 0.06530789706947805im 0.05604541117650569 + 0.04937420525760952im … 0.006029980870185997 - 0.016520448858249277im -0.043109876630025946 + 0.0039875100368587085im; 0.06101338967414918 + 0.027933422323671027im 0.025847756761230564 - 0.033693578986894124im … -0.04859536796811925 + 0.12606268468695564im 0.03698025236491434 + 0.09314684852856261im;;; -0.03677148846703905 + 0.035581378985105945im -0.024444748336950213 + 0.058216084065172244im … 0.022954957918063366 + 0.019006753416951655im -0.07609528441190201 + 0.05171989729156541im; 0.026108045441346643 - 0.005556118237549651im -0.022259543153743885 + 0.01045319675625992im … -0.06666027002850931 + 0.06781241815290996im 0.017896325285598685 + 0.07996843559645143im; … ; -0.003948579844524517 + 0.0268322637695573im 0.026759035956778213 - 0.030886071319149007im … 0.01067922404735 + 0.017811710153158924im -0.03410831042669317 - 0.023041778361348644im; -0.008091414191902069 - 0.019366591014936083im -0.061739424213429525 - 0.04389842717550756im … 0.03145225813990185 + 0.07061954773786132im 0.028371591371276213 + 0.01725739595902489im],)]), 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 0.1697292679710574 + 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 0.0074562462324655335 + 0.01291459730837434im; 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242])], 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242]), 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 0.0074562462324655335 + 0.01291459730837434im; 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 = [-0.03304725972785647 - 0.03150355029861916im -0.0575454810484544 + 0.0034042411476910978im … 0.006283094017338462 + 0.026752736701328845im 0.0041410703319941095 - 0.005155526905875678im; -0.03403811516570665 - 0.001501104918944274im -0.02476360313513344 + 0.020506331056656314im … -0.0007006608739560218 + 0.02155628433528952im -0.005035404257092268 - 0.006810956592656576im; … ; -0.015407250254568024 + 0.022634436059729694im -0.027967462151544803 - 0.057944924732500555im … -0.0094613771894857 - 0.05269284145938509im -0.10853730130738809 - 0.012363547352029372im; -0.008593804351061583 - 0.05621271916991975im -0.10053226371829362 - 0.04737468301983774im … -0.03255819561861599 + 0.01702002940136517im -0.020453761208438503 + 0.03293222542691511im;;; -0.18605237907142497 - 0.041544197145824656im -0.09544003023214837 + 0.03546376400030633im … -0.0009688101772555146 + 0.019512844881174843im -0.05342679002202509 - 0.06774637668218485im; 0.027550026855776268 - 0.020350593658563572im -0.009027788065938812 - 0.04250850965363443im … -0.016398888035292963 + 0.030930467208716797im -0.01743832597445732 + 0.011733317914135274im; … ; 0.023485812589077896 - 0.06404957415456056im -0.1020784478607042 - 0.09881017072111328im … -0.11040412077439071 - 0.016734753597839845im -0.05564742944583502 + 0.06940951800638288im; -0.10051986358676657 - 0.1583392816876617im -0.2064593757017843 - 0.026655402735947242im … -0.061134903375655386 + 0.07745180837001824im 0.03172123440748032 - 0.029613345825779923im;;; -0.1421350303392288 + 0.07090139367268089im -0.02022535769347779 - 0.014548667714754843im … -0.03533474210554159 - 0.042703191817972705im -0.19356865308992277 - 0.044198025904833176im; -0.011641237518613323 - 0.04087935343317923im -0.07362058152165805 - 0.10119641920732012im … -0.048943199075702506 + 0.012794177081461553im -0.04825635363675015 + 0.018440563684199815im; … ; -0.07436768661692571 - 0.12867359996772393im -0.14784952060853832 - 0.017555197339331363im … -0.0552493955040633 + 0.06852580118750537im 0.030429002582941463 - 0.00863445950652396im; -0.2496888140970461 - 0.06189881528821902im -0.13000874464629136 + 0.07516336284067388im … 0.01953812784908465 + 0.0347231257387455im -0.06376238367713313 - 0.1376601061265196im;;; … ;;; -0.03877140385816161 - 0.010834408929317104im -0.03144762920691717 + 0.029278886652247836im … -0.020311381568683264 + 0.13963592433919386im 0.03194267823015716 + 0.005071631658569574im; -0.09275401322200784 + 0.07771366834501735im 0.002182160431358951 + 0.06825426777007983im … 0.005962725556123965 - 0.03660629912460752im -0.12618559508373994 - 0.0457010819703534im; … ; -0.04314585981751043 + 0.009339986109374438im -0.009975109303120695 + 0.06502471526614216im … 0.10003344900545513 + 0.013442117240718043im 0.009015999824796103 - 0.03692890678896925im; 0.015933271194986748 + 0.06934848643254313im 0.03829360795380675 + 0.032368332392520585im … -0.10267071829549718 + 0.033604556234543524im -0.04449351878971945 + 0.10250703644162297im;;; -0.06201714070478033 + 0.03443848362337619im -0.0363551707627002 + 0.042088646565734966im … 0.056546968511366355 + 0.06805016709597596im -0.026012716364671118 - 0.017199885978019455im; 0.013954809658300113 + 0.0916918473693806im 0.00854624486593393 + 0.007612229486697021im … -0.11127950100544036 - 0.034173433927641356im -0.1380817984628578 + 0.10701366802196251im; … ; -0.02574743139108278 + 0.06530789706947805im 0.05604541117650569 + 0.04937420525760952im … 0.006029980870185997 - 0.016520448858249277im -0.043109876630025946 + 0.0039875100368587085im; 0.06101338967414918 + 0.027933422323671027im 0.025847756761230564 - 0.033693578986894124im … -0.04859536796811925 + 0.12606268468695564im 0.03698025236491434 + 0.09314684852856261im;;; -0.03677148846703905 + 0.035581378985105945im -0.024444748336950213 + 0.058216084065172244im … 0.022954957918063366 + 0.019006753416951655im -0.07609528441190201 + 0.05171989729156541im; 0.026108045441346643 - 0.005556118237549651im -0.022259543153743885 + 0.01045319675625992im … -0.06666027002850931 + 0.06781241815290996im 0.017896325285598685 + 0.07996843559645143im; … ; -0.003948579844524517 + 0.0268322637695573im 0.026759035956778213 - 0.030886071319149007im … 0.01067922404735 + 0.017811710153158924im -0.03410831042669317 - 0.023041778361348644im; -0.008091414191902069 - 0.019366591014936083im -0.061739424213429525 - 0.04389842717550756im … 0.03145225813990185 + 0.07061954773786132im 0.028371591371276213 + 0.01725739595902489im],)]), 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 0.1686758360708126 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636915 + 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 0.15351809108742234 + 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242])], 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242]), 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 … -0.03876707908042239 + 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 0.15351809108742234 + 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 = [-0.03304725972785647 - 0.03150355029861916im -0.0575454810484544 + 0.0034042411476910978im … 0.006283094017338462 + 0.026752736701328845im 0.0041410703319941095 - 0.005155526905875678im; -0.03403811516570665 - 0.001501104918944274im -0.02476360313513344 + 0.020506331056656314im … -0.0007006608739560218 + 0.02155628433528952im -0.005035404257092268 - 0.006810956592656576im; … ; -0.015407250254568024 + 0.022634436059729694im -0.027967462151544803 - 0.057944924732500555im … -0.0094613771894857 - 0.05269284145938509im -0.10853730130738809 - 0.012363547352029372im; -0.008593804351061583 - 0.05621271916991975im -0.10053226371829362 - 0.04737468301983774im … -0.03255819561861599 + 0.01702002940136517im -0.020453761208438503 + 0.03293222542691511im;;; -0.18605237907142497 - 0.041544197145824656im -0.09544003023214837 + 0.03546376400030633im … -0.0009688101772555146 + 0.019512844881174843im -0.05342679002202509 - 0.06774637668218485im; 0.027550026855776268 - 0.020350593658563572im -0.009027788065938812 - 0.04250850965363443im … -0.016398888035292963 + 0.030930467208716797im -0.01743832597445732 + 0.011733317914135274im; … ; 0.023485812589077896 - 0.06404957415456056im -0.1020784478607042 - 0.09881017072111328im … -0.11040412077439071 - 0.016734753597839845im -0.05564742944583502 + 0.06940951800638288im; -0.10051986358676657 - 0.1583392816876617im -0.2064593757017843 - 0.026655402735947242im … -0.061134903375655386 + 0.07745180837001824im 0.03172123440748032 - 0.029613345825779923im;;; -0.1421350303392288 + 0.07090139367268089im -0.02022535769347779 - 0.014548667714754843im … -0.03533474210554159 - 0.042703191817972705im -0.19356865308992277 - 0.044198025904833176im; -0.011641237518613323 - 0.04087935343317923im -0.07362058152165805 - 0.10119641920732012im … -0.048943199075702506 + 0.012794177081461553im -0.04825635363675015 + 0.018440563684199815im; … ; -0.07436768661692571 - 0.12867359996772393im -0.14784952060853832 - 0.017555197339331363im … -0.0552493955040633 + 0.06852580118750537im 0.030429002582941463 - 0.00863445950652396im; -0.2496888140970461 - 0.06189881528821902im -0.13000874464629136 + 0.07516336284067388im … 0.01953812784908465 + 0.0347231257387455im -0.06376238367713313 - 0.1376601061265196im;;; … ;;; -0.03877140385816161 - 0.010834408929317104im -0.03144762920691717 + 0.029278886652247836im … -0.020311381568683264 + 0.13963592433919386im 0.03194267823015716 + 0.005071631658569574im; -0.09275401322200784 + 0.07771366834501735im 0.002182160431358951 + 0.06825426777007983im … 0.005962725556123965 - 0.03660629912460752im -0.12618559508373994 - 0.0457010819703534im; … ; -0.04314585981751043 + 0.009339986109374438im -0.009975109303120695 + 0.06502471526614216im … 0.10003344900545513 + 0.013442117240718043im 0.009015999824796103 - 0.03692890678896925im; 0.015933271194986748 + 0.06934848643254313im 0.03829360795380675 + 0.032368332392520585im … -0.10267071829549718 + 0.033604556234543524im -0.04449351878971945 + 0.10250703644162297im;;; -0.06201714070478033 + 0.03443848362337619im -0.0363551707627002 + 0.042088646565734966im … 0.056546968511366355 + 0.06805016709597596im -0.026012716364671118 - 0.017199885978019455im; 0.013954809658300113 + 0.0916918473693806im 0.00854624486593393 + 0.007612229486697021im … -0.11127950100544036 - 0.034173433927641356im -0.1380817984628578 + 0.10701366802196251im; … ; -0.02574743139108278 + 0.06530789706947805im 0.05604541117650569 + 0.04937420525760952im … 0.006029980870185997 - 0.016520448858249277im -0.043109876630025946 + 0.0039875100368587085im; 0.06101338967414918 + 0.027933422323671027im 0.025847756761230564 - 0.033693578986894124im … -0.04859536796811925 + 0.12606268468695564im 0.03698025236491434 + 0.09314684852856261im;;; -0.03677148846703905 + 0.035581378985105945im -0.024444748336950213 + 0.058216084065172244im … 0.022954957918063366 + 0.019006753416951655im -0.07609528441190201 + 0.05171989729156541im; 0.026108045441346643 - 0.005556118237549651im -0.022259543153743885 + 0.01045319675625992im … -0.06666027002850931 + 0.06781241815290996im 0.017896325285598685 + 0.07996843559645143im; … ; -0.003948579844524517 + 0.0268322637695573im 0.026759035956778213 - 0.030886071319149007im … 0.01067922404735 + 0.017811710153158924im -0.03410831042669317 - 0.023041778361348644im; -0.008091414191902069 - 0.019366591014936083im -0.061739424213429525 - 0.04389842717550756im … 0.03145225813990185 + 0.07061954773786132im 0.028371591371276213 + 0.01725739595902489im],)]), 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 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.048374574773583326 + 0.0im 0.016124858257861113 + 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242])], 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), [-12.247569668724427 -11.100308396742374 … -8.289845772412454 -11.100308396742436; -11.100308396742374 -9.130057825947802 … -9.130057795896509 -11.100308356759397; … ; -8.289845772412454 -9.130057795896509 … -4.149589921643362 -6.287956198199322; -11.100308396742435 -11.1003083567594 … -6.287956198199323 -9.111848223577395;;; -11.100308396742376 -9.1300578259478 … -9.13005779589651 -11.1003083567594; -9.130057825947802 -6.903159481982203 … -9.130057827297481 -10.053883826552132; … ; -9.130057795896507 -9.130057827297481 … -5.294353669214441 -7.547399206521642; -11.100308356759399 -10.053883826552132 … -7.547399206521643 -10.053883826552237;;; -8.289845772412752 -6.3076219315168 … -8.289845781011707 -9.111848193526065; -6.307621931516802 -4.516655665815878 … -7.547399237611474 -7.547399206521875; … ; -8.289845781011705 -7.547399237611473 … -5.768969083581263 -7.547399237611545; -9.111848193526065 -7.547399206521875 … -7.547399237611546 -9.111848224927302;;; … ;;; -5.301031718249872 -6.307621955789008 … -2.549703573276151 -3.849582179387929; -6.307621955789008 -6.903159495209032 … -3.3290606985463893 -4.878419358630735; … ; -2.5497035732761506 -3.3290606985463898 … -1.2567984709026296 -1.8141947460412096; -3.8495821793879292 -4.878419358630738 … -1.8141947460412096 -2.7147673353227546;;; -8.289845772412455 -9.130057795896509 … -4.149589921643364 -6.287956198199321; -9.13005779589651 -9.130057827297481 … -5.29435366921444 -7.547399206521641; … ; -4.149589921643364 -5.294353669214441 … -1.9094492399154532 -2.894612367852391; -6.287956198199322 -7.547399206521641 … -2.8946123678523903 -4.485542759372101;;; -11.100308396742436 -11.100308356759399 … -6.287956198199323 -9.111848223577393; -11.100308356759397 -10.053883826552132 … -7.547399206521644 -10.053883826552237; … ; -6.287956198199321 -7.547399206521644 … -2.8946123678523903 -4.4855427593721; -9.111848223577395 -10.053883826552237 … -4.485542759372101 -6.871104500135242]), 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 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.048374574773583326 + 0.0im 0.016124858257861113 + 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 = [-0.03304725972785647 - 0.03150355029861916im -0.0575454810484544 + 0.0034042411476910978im … 0.006283094017338462 + 0.026752736701328845im 0.0041410703319941095 - 0.005155526905875678im; -0.03403811516570665 - 0.001501104918944274im -0.02476360313513344 + 0.020506331056656314im … -0.0007006608739560218 + 0.02155628433528952im -0.005035404257092268 - 0.006810956592656576im; … ; -0.015407250254568024 + 0.022634436059729694im -0.027967462151544803 - 0.057944924732500555im … -0.0094613771894857 - 0.05269284145938509im -0.10853730130738809 - 0.012363547352029372im; -0.008593804351061583 - 0.05621271916991975im -0.10053226371829362 - 0.04737468301983774im … -0.03255819561861599 + 0.01702002940136517im -0.020453761208438503 + 0.03293222542691511im;;; -0.18605237907142497 - 0.041544197145824656im -0.09544003023214837 + 0.03546376400030633im … -0.0009688101772555146 + 0.019512844881174843im -0.05342679002202509 - 0.06774637668218485im; 0.027550026855776268 - 0.020350593658563572im -0.009027788065938812 - 0.04250850965363443im … -0.016398888035292963 + 0.030930467208716797im -0.01743832597445732 + 0.011733317914135274im; … ; 0.023485812589077896 - 0.06404957415456056im -0.1020784478607042 - 0.09881017072111328im … -0.11040412077439071 - 0.016734753597839845im -0.05564742944583502 + 0.06940951800638288im; -0.10051986358676657 - 0.1583392816876617im -0.2064593757017843 - 0.026655402735947242im … -0.061134903375655386 + 0.07745180837001824im 0.03172123440748032 - 0.029613345825779923im;;; -0.1421350303392288 + 0.07090139367268089im -0.02022535769347779 - 0.014548667714754843im … -0.03533474210554159 - 0.042703191817972705im -0.19356865308992277 - 0.044198025904833176im; -0.011641237518613323 - 0.04087935343317923im -0.07362058152165805 - 0.10119641920732012im … -0.048943199075702506 + 0.012794177081461553im -0.04825635363675015 + 0.018440563684199815im; … ; -0.07436768661692571 - 0.12867359996772393im -0.14784952060853832 - 0.017555197339331363im … -0.0552493955040633 + 0.06852580118750537im 0.030429002582941463 - 0.00863445950652396im; -0.2496888140970461 - 0.06189881528821902im -0.13000874464629136 + 0.07516336284067388im … 0.01953812784908465 + 0.0347231257387455im -0.06376238367713313 - 0.1376601061265196im;;; … ;;; -0.03877140385816161 - 0.010834408929317104im -0.03144762920691717 + 0.029278886652247836im … -0.020311381568683264 + 0.13963592433919386im 0.03194267823015716 + 0.005071631658569574im; -0.09275401322200784 + 0.07771366834501735im 0.002182160431358951 + 0.06825426777007983im … 0.005962725556123965 - 0.03660629912460752im -0.12618559508373994 - 0.0457010819703534im; … ; -0.04314585981751043 + 0.009339986109374438im -0.009975109303120695 + 0.06502471526614216im … 0.10003344900545513 + 0.013442117240718043im 0.009015999824796103 - 0.03692890678896925im; 0.015933271194986748 + 0.06934848643254313im 0.03829360795380675 + 0.032368332392520585im … -0.10267071829549718 + 0.033604556234543524im -0.04449351878971945 + 0.10250703644162297im;;; -0.06201714070478033 + 0.03443848362337619im -0.0363551707627002 + 0.042088646565734966im … 0.056546968511366355 + 0.06805016709597596im -0.026012716364671118 - 0.017199885978019455im; 0.013954809658300113 + 0.0916918473693806im 0.00854624486593393 + 0.007612229486697021im … -0.11127950100544036 - 0.034173433927641356im -0.1380817984628578 + 0.10701366802196251im; … ; -0.02574743139108278 + 0.06530789706947805im 0.05604541117650569 + 0.04937420525760952im … 0.006029980870185997 - 0.016520448858249277im -0.043109876630025946 + 0.0039875100368587085im; 0.06101338967414918 + 0.027933422323671027im 0.025847756761230564 - 0.033693578986894124im … -0.04859536796811925 + 0.12606268468695564im 0.03698025236491434 + 0.09314684852856261im;;; -0.03677148846703905 + 0.035581378985105945im -0.024444748336950213 + 0.058216084065172244im … 0.022954957918063366 + 0.019006753416951655im -0.07609528441190201 + 0.05171989729156541im; 0.026108045441346643 - 0.005556118237549651im -0.022259543153743885 + 0.01045319675625992im … -0.06666027002850931 + 0.06781241815290996im 0.017896325285598685 + 0.07996843559645143im; … ; -0.003948579844524517 + 0.0268322637695573im 0.026759035956778213 - 0.030886071319149007im … 0.01067922404735 + 0.017811710153158924im -0.03410831042669317 - 0.023041778361348644im; -0.008091414191902069 - 0.019366591014936083im -0.061739424213429525 - 0.04389842717550756im … 0.03145225813990185 + 0.07061954773786132im 0.028371591371276213 + 0.01725739595902489im],)])]), 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 = [7.589784542953524e-5 0.0011262712728366067 … 0.0066970375500801345 0.0011262712728366303; 0.0011262712728366032 0.005274334457370007 … 0.005274334457370047 0.0011262712728366169; … ; 0.006697037550080139 0.005274334457370051 … 0.023244754191051438 0.01225898682524108; 0.0011262712728366303 0.0011262712728366286 … 0.012258986825241097 0.0037700086298964102;;; 0.0011262712728366175 0.005274334457370025 … 0.0052743344573700605 0.001126271272836624; 0.005274334457370022 0.01462006530471721 … 0.00527433445737005 0.002588080874851138; … ; 0.005274334457370062 0.005274334457370055 … 0.018107686646137943 0.008922003044744215; 0.0011262712728366256 0.00258808087485115 … 0.008922003044744232 0.002588080874851169;;; 0.006697037550080106 0.016412109101596472 … 0.006697037550080129 0.003770008629896386; 0.016412109101596465 0.031277839315925336 … 0.008922003044744189 0.008922003044744161; … ; 0.006697037550080133 0.008922003044744194 … 0.016476756359444178 0.008922003044744211; 0.003770008629896387 0.008922003044744177 … 0.008922003044744229 0.0037700086298963994;;; … ;;; 0.019853839853397906 0.016412109101596493 … 0.03715667363566974 0.027190800686578386; 0.016412109101596493 0.01462006530471723 … 0.03230127212643964 0.022322100931709565; … ; 0.03715667363566974 0.032301272126439656 … 0.04629698070145308 0.042636582731443884; 0.027190800686578375 0.022322100931709565 … 0.0426365827314439 0.03477222914199949;;; 0.00669703755008012 0.005274334457370037 … 0.023244754191051403 0.012258986825241064; 0.005274334457370032 0.005274334457370014 … 0.018107686646137898 0.008922003044744178; … ; 0.02324475419105141 0.01810768664613791 … 0.040371110335581335 0.03149160381138951; 0.012258986825241064 0.008922003044744187 … 0.031491603811389525 0.0200471634327372;;; 0.0011262712728366227 0.0011262712728366108 … 0.012258986825241076 0.003770008629896399; 0.00112627127283661 0.002588080874851126 … 0.008922003044744197 0.0025880808748511446; … ; 0.012258986825241078 0.008922003044744206 … 0.031491603811389525 0.020047163432737207; 0.0037700086298964007 0.0025880808748511533 … 0.02004716343273722 0.008952603496768583;;;;], eigenvalues = [[-0.1783683565393217, 0.26249194499152584, 0.262491944991526, 0.26249194499152656, 0.3546921481677828, 0.35469214816778355, 0.35469214816813627], [-0.12755037617917425, 0.06475320594685802, 0.2254516651742146, 0.22545166517421497, 0.3219776496113885, 0.38922276908493053, 0.38922276908493103], [-0.1081872921650655, 0.07755003473440551, 0.17278328011475202, 0.17278328011475236, 0.2843518536198839, 0.3305476484331484, 0.5267232426391542], [-0.057773253744331975, 0.01272478220554505, 0.09766073750132083, 0.18417825332977117, 0.31522841795996664, 0.47203122630440114, 0.4979135183841537]], 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 = 0.27342189930570526, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.8175891095732335 + 0.48296142199386505im 1.352194292677451e-13 - 3.1575163815250094e-13im … 6.640896245630647e-12 - 2.929516514621287e-11im 3.31642240164231e-8 - 1.4585497058529598e-7im; 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-0.27185981233269885 + 0.2822138224132185im -0.08404240878802773 + 0.6150561683258752im … 0.18200902615488895 - 0.001447520080090583im -5.568735736633931e-6 + 7.030435360040083e-9im; … ; 0.013248853552532993 - 0.00024758218879224886im 0.000202170157744787 - 0.0001535622286132859im … 0.009299628415419337 + 0.009151996707453203im 0.030232297586516608 + 0.03480715497326343im; -0.04654615105629721 + 0.0483189004491313im 0.0007193374659642419 - 0.005264401055746668im … 0.14350910008171747 - 0.0011410404907199329im 0.47006172103203436 + 0.03306428843432274im]], n_bands_converge = 4, diagonalization = @NamedTuple{λ::Vector{Vector{Float64}}, X::Vector{Matrix{ComplexF64}}, residual_norms::Vector{Vector{Float64}}, n_iter::Vector{Int64}, converged::Bool, n_matvec::Int64}[(λ = [[-0.1783683565393217, 0.26249194499152584, 0.262491944991526, 0.26249194499152656, 0.3546921481677828, 0.35469214816778355, 0.35469214816813627], [-0.12755037617917425, 0.06475320594685802, 0.2254516651742146, 0.22545166517421497, 0.3219776496113885, 0.38922276908493053, 0.38922276908493103], [-0.1081872921650655, 0.07755003473440551, 0.17278328011475202, 0.17278328011475236, 0.2843518536198839, 0.3305476484331484, 0.5267232426391542], [-0.057773253744331975, 0.01272478220554505, 0.09766073750132083, 0.18417825332977117, 0.31522841795996664, 0.47203122630440114, 0.4979135183841537]], X = [[-0.8175891095732335 + 0.48296142199386505im 1.352194292677451e-13 - 3.1575163815250094e-13im … 6.640896245630647e-12 - 2.929516514621287e-11im 3.31642240164231e-8 - 1.4585497058529598e-7im; 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-0.27185981233269885 + 0.2822138224132185im -0.08404240878802773 + 0.6150561683258752im … 0.18200902615488895 - 0.001447520080090583im -5.568735736633931e-6 + 7.030435360040083e-9im; … ; 0.013248853552532993 - 0.00024758218879224886im 0.000202170157744787 - 0.0001535622286132859im … 0.009299628415419337 + 0.009151996707453203im 0.030232297586516608 + 0.03480715497326343im; -0.04654615105629721 + 0.0483189004491313im 0.0007193374659642419 - 0.005264401055746668im … 0.14350910008171747 - 0.0011410404907199329im 0.47006172103203436 + 0.03306428843432274im]], residual_norms = [[0.0, 2.41142313711561e-12, 3.2730857383660974e-12, 9.62350144103267e-13, 1.7077367985247058e-10, 1.8545124145461674e-10, 9.239409297632483e-7], [0.0, 0.0, 2.719740606043314e-12, 3.304839487164779e-12, 4.1676465613151765e-10, 1.9228037546245203e-9, 1.770930315547215e-9], [1.1090710353976052e-12, 1.8325173978575595e-12, 2.195166210000869e-12, 2.7849225445031345e-12, 2.8127755839075506e-11, 8.217889092151816e-10, 6.876269791697085e-7], [7.165431910260712e-13, 5.386876509663452e-13, 4.837767543730307e-13, 1.824264354100676e-12, 1.5960811516229184e-10, 7.828948911190097e-5, 3.499763055595758e-5]], n_iter = [4, 3, 3, 3], converged = 1, n_matvec = 116)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21069785323030177, 0.027607443825741124, 0.0023036409668109148, 0.00025772241571106843, 8.971027521789463e-6, 9.418982402121674e-7, 3.932974421668403e-8, 2.501433103509118e-9, 1.2564932657089487e-10, 1.700182823407552e-11], history_Etot = [-7.905261320785325, -7.9105446078530575, -7.910593454149851, -7.910594393281912, -7.910594396444905, -7.910594396488433, -7.910594396488506, -7.9105943964885075, -7.9105943964885075, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0xe5b34fa2631625d5, runtime_ns = 0x0000000083ea80b7)