Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291])], 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), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.024636074733531695 + 0.018655088136055403im -0.02899060106315288 + 0.016471274911721723im … 0.0004096991672562061 - 0.03243294183282873im -0.03365561674301281 - 0.003658509412098437im; -0.0012600817390365539 + 0.004663378652061592im -0.04621966304417229 - 0.01851351195270573im … 0.06521039567455961 + 0.016185038542082312im 0.0115240284422585 + 0.006499773627969812im; … ; -0.02531487526428349 + 0.09404428949951728im -0.010913581336436657 + 0.027571319412188277im … -0.10745934325858979 - 0.0014361738907577725im -0.1040698746484631 + 0.07753246280644929im; -0.04773832028055416 + 0.01599659422383247im -0.04049142941113436 + 0.02546642680688307im … -0.019656503074227963 - 0.017868364886773777im -0.044642024874843284 - 0.009347923610500394im;;; -0.05178818673814294 + 0.004537742289105024im -0.026398961108919566 + 0.028345170451303227im … 0.031145245464366998 - 0.05572785585995503im -0.02921840605112621 - 0.04336250543922823im; -0.008027456456000703 + 0.0005590359722069879im -0.06865792857209319 + 0.06039633883824881im … 0.05782021918471244 - 0.01946165108694379im 0.02435026590003493 + 0.012994193561988913im; … ; 0.009321505023981883 - 0.042997602052035844im -0.07835764888201353 - 0.02587886501464204im … -0.0901862489610932 - 0.027284961094284202im -0.02341929115187319 + 0.03282074840580774im; -0.09485448941411503 - 0.06390011018427787im -0.10447809166811772 + 0.04130301779267102im … -0.0018036324964940884 - 0.04633234080824564im -0.006663818573864061 - 0.09222638906131723im;;; 0.008421318316970697 + 0.0012230737303406437im 0.019455131156308147 - 0.03398624247421024im … 0.020845460192029656 - 0.11317700005184005im -0.049599073101852055 - 0.05477728284261778im; 0.011289929421879778 - 0.019622226910164006im -0.015809789564176203 + 0.025564470392642674im … 0.01700860403560572 - 0.056980799502284074im 0.03229200610820487 - 0.004034054678596066im; … ; -0.07140421730667817 - 0.11498215384355934im -0.10717108844928386 + 0.013848467631725411im … -0.027529365181461943 - 5.15938801646295e-6im 0.03642317624367275 - 0.07058646195598417im; -0.13279651880683088 - 0.028920355715270345im -0.020998542877045313 + 0.05795729037859204im … 0.03887834880944533 - 0.08183191121202646im -0.05148048828362616 - 0.1555920332113849im;;; … ;;; -0.00018190872843872052 - 0.08649609418310422im 0.08315544601721564 - 0.042892287132443675im … 0.09166432981059919 - 0.05900638618345378im 0.03572557825851669 - 0.15358001967289925im; 0.03661217778723257 - 0.04903115803918619im 0.06442041680033306 - 0.09611015561755476im … 0.028309422784783562 - 0.07935949594856241im -0.030671048733822055 - 0.0758414046336281im; … ; 0.04593162416960756 - 0.03584865334761506im -0.005771049405120189 + 0.019360108955904478im … 0.04943277229389963 + 0.09088500233832039im 0.06860910606621765 + 0.01995963885096691im; 0.017574188046466342 - 0.09395877212158546im 0.04025444456038697 + 0.015426321145760792im … 0.07176184107625634 - 0.008848153425016839im 0.07645904924092245 - 0.08318746305969164im;;; 0.051202979904377485 - 0.04395173845775169im 0.09524535934121917 - 0.10593591322245312im … 0.04554332406790812 - 0.053395168432185294im 0.013336981711485639 - 0.05167139638232597im; 0.08935657815387582 - 0.1113458384368446im 0.02646930512250996 - 0.15745189360714498im … -0.00963179782482924 - 0.029619026106795805im 0.03633096850672309 - 0.0034968038204059157im; … ; -0.04174231822173241 + 0.0503353994990392im 0.0252115677027862 + 0.09217675355916453im … -0.02866332482620744 + 0.008231567815115866im -0.07016402225536478 + 0.042741320331486im; 0.016765400359690957 + 0.016864783521027764im 0.10009954985611139 + 0.011479364893418633im … -0.022233189971182676 + 0.008669276514544251im -0.0031721007917883334 + 0.004954905169476914im;;; 0.017600363069254936 - 0.006420548103163599im 0.023201289025750277 - 0.05030654843936363im … 0.0004992530128416842 - 0.03695601034506783im -0.030011343979320537 + 0.0014399878347638624im; 0.011552071774663256 - 0.06501706335931479im -0.014631412525821876 - 0.07914786646708462im … 0.015118051624657965 + 0.03707191284204577im 0.053370109239477756 - 0.0035810898934096422im; … ; -0.044169195234022005 + 0.13141140632684928im 0.03315715982191923 + 0.07415581248560027im … -0.1467237466522308 + 0.022763816113593932im -0.11877958997764948 + 0.10535191020583223im; -0.020066172488398946 + 0.03643742567956153im 0.03585750899327947 - 0.0010545973123720596im … -0.04224622272535907 + 0.03595990424617912im -0.011169497943290982 + 0.055665821040758526im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291])], 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), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.024636074733531695 + 0.018655088136055403im -0.02899060106315288 + 0.016471274911721723im … 0.0004096991672562061 - 0.03243294183282873im -0.03365561674301281 - 0.003658509412098437im; -0.0012600817390365539 + 0.004663378652061592im -0.04621966304417229 - 0.01851351195270573im … 0.06521039567455961 + 0.016185038542082312im 0.0115240284422585 + 0.006499773627969812im; … ; -0.02531487526428349 + 0.09404428949951728im -0.010913581336436657 + 0.027571319412188277im … -0.10745934325858979 - 0.0014361738907577725im -0.1040698746484631 + 0.07753246280644929im; -0.04773832028055416 + 0.01599659422383247im -0.04049142941113436 + 0.02546642680688307im … -0.019656503074227963 - 0.017868364886773777im -0.044642024874843284 - 0.009347923610500394im;;; -0.05178818673814294 + 0.004537742289105024im -0.026398961108919566 + 0.028345170451303227im … 0.031145245464366998 - 0.05572785585995503im -0.02921840605112621 - 0.04336250543922823im; -0.008027456456000703 + 0.0005590359722069879im -0.06865792857209319 + 0.06039633883824881im … 0.05782021918471244 - 0.01946165108694379im 0.02435026590003493 + 0.012994193561988913im; … ; 0.009321505023981883 - 0.042997602052035844im -0.07835764888201353 - 0.02587886501464204im … -0.0901862489610932 - 0.027284961094284202im -0.02341929115187319 + 0.03282074840580774im; -0.09485448941411503 - 0.06390011018427787im -0.10447809166811772 + 0.04130301779267102im … -0.0018036324964940884 - 0.04633234080824564im -0.006663818573864061 - 0.09222638906131723im;;; 0.008421318316970697 + 0.0012230737303406437im 0.019455131156308147 - 0.03398624247421024im … 0.020845460192029656 - 0.11317700005184005im -0.049599073101852055 - 0.05477728284261778im; 0.011289929421879778 - 0.019622226910164006im -0.015809789564176203 + 0.025564470392642674im … 0.01700860403560572 - 0.056980799502284074im 0.03229200610820487 - 0.004034054678596066im; … ; -0.07140421730667817 - 0.11498215384355934im -0.10717108844928386 + 0.013848467631725411im … -0.027529365181461943 - 5.15938801646295e-6im 0.03642317624367275 - 0.07058646195598417im; -0.13279651880683088 - 0.028920355715270345im -0.020998542877045313 + 0.05795729037859204im … 0.03887834880944533 - 0.08183191121202646im -0.05148048828362616 - 0.1555920332113849im;;; … ;;; -0.00018190872843872052 - 0.08649609418310422im 0.08315544601721564 - 0.042892287132443675im … 0.09166432981059919 - 0.05900638618345378im 0.03572557825851669 - 0.15358001967289925im; 0.03661217778723257 - 0.04903115803918619im 0.06442041680033306 - 0.09611015561755476im … 0.028309422784783562 - 0.07935949594856241im -0.030671048733822055 - 0.0758414046336281im; … ; 0.04593162416960756 - 0.03584865334761506im -0.005771049405120189 + 0.019360108955904478im … 0.04943277229389963 + 0.09088500233832039im 0.06860910606621765 + 0.01995963885096691im; 0.017574188046466342 - 0.09395877212158546im 0.04025444456038697 + 0.015426321145760792im … 0.07176184107625634 - 0.008848153425016839im 0.07645904924092245 - 0.08318746305969164im;;; 0.051202979904377485 - 0.04395173845775169im 0.09524535934121917 - 0.10593591322245312im … 0.04554332406790812 - 0.053395168432185294im 0.013336981711485639 - 0.05167139638232597im; 0.08935657815387582 - 0.1113458384368446im 0.02646930512250996 - 0.15745189360714498im … -0.00963179782482924 - 0.029619026106795805im 0.03633096850672309 - 0.0034968038204059157im; … ; -0.04174231822173241 + 0.0503353994990392im 0.0252115677027862 + 0.09217675355916453im … -0.02866332482620744 + 0.008231567815115866im -0.07016402225536478 + 0.042741320331486im; 0.016765400359690957 + 0.016864783521027764im 0.10009954985611139 + 0.011479364893418633im … -0.022233189971182676 + 0.008669276514544251im -0.0031721007917883334 + 0.004954905169476914im;;; 0.017600363069254936 - 0.006420548103163599im 0.023201289025750277 - 0.05030654843936363im … 0.0004992530128416842 - 0.03695601034506783im -0.030011343979320537 + 0.0014399878347638624im; 0.011552071774663256 - 0.06501706335931479im -0.014631412525821876 - 0.07914786646708462im … 0.015118051624657965 + 0.03707191284204577im 0.053370109239477756 - 0.0035810898934096422im; … ; -0.044169195234022005 + 0.13141140632684928im 0.03315715982191923 + 0.07415581248560027im … -0.1467237466522308 + 0.022763816113593932im -0.11877958997764948 + 0.10535191020583223im; -0.020066172488398946 + 0.03643742567956153im 0.03585750899327947 - 0.0010545973123720596im … -0.04224622272535907 + 0.03595990424617912im -0.011169497943290982 + 0.055665821040758526im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291])], 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), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.024636074733531695 + 0.018655088136055403im -0.02899060106315288 + 0.016471274911721723im … 0.0004096991672562061 - 0.03243294183282873im -0.03365561674301281 - 0.003658509412098437im; -0.0012600817390365539 + 0.004663378652061592im -0.04621966304417229 - 0.01851351195270573im … 0.06521039567455961 + 0.016185038542082312im 0.0115240284422585 + 0.006499773627969812im; … ; -0.02531487526428349 + 0.09404428949951728im -0.010913581336436657 + 0.027571319412188277im … -0.10745934325858979 - 0.0014361738907577725im -0.1040698746484631 + 0.07753246280644929im; -0.04773832028055416 + 0.01599659422383247im -0.04049142941113436 + 0.02546642680688307im … -0.019656503074227963 - 0.017868364886773777im -0.044642024874843284 - 0.009347923610500394im;;; -0.05178818673814294 + 0.004537742289105024im -0.026398961108919566 + 0.028345170451303227im … 0.031145245464366998 - 0.05572785585995503im -0.02921840605112621 - 0.04336250543922823im; -0.008027456456000703 + 0.0005590359722069879im -0.06865792857209319 + 0.06039633883824881im … 0.05782021918471244 - 0.01946165108694379im 0.02435026590003493 + 0.012994193561988913im; … ; 0.009321505023981883 - 0.042997602052035844im -0.07835764888201353 - 0.02587886501464204im … -0.0901862489610932 - 0.027284961094284202im -0.02341929115187319 + 0.03282074840580774im; -0.09485448941411503 - 0.06390011018427787im -0.10447809166811772 + 0.04130301779267102im … -0.0018036324964940884 - 0.04633234080824564im -0.006663818573864061 - 0.09222638906131723im;;; 0.008421318316970697 + 0.0012230737303406437im 0.019455131156308147 - 0.03398624247421024im … 0.020845460192029656 - 0.11317700005184005im -0.049599073101852055 - 0.05477728284261778im; 0.011289929421879778 - 0.019622226910164006im -0.015809789564176203 + 0.025564470392642674im … 0.01700860403560572 - 0.056980799502284074im 0.03229200610820487 - 0.004034054678596066im; … ; -0.07140421730667817 - 0.11498215384355934im -0.10717108844928386 + 0.013848467631725411im … -0.027529365181461943 - 5.15938801646295e-6im 0.03642317624367275 - 0.07058646195598417im; -0.13279651880683088 - 0.028920355715270345im -0.020998542877045313 + 0.05795729037859204im … 0.03887834880944533 - 0.08183191121202646im -0.05148048828362616 - 0.1555920332113849im;;; … ;;; -0.00018190872843872052 - 0.08649609418310422im 0.08315544601721564 - 0.042892287132443675im … 0.09166432981059919 - 0.05900638618345378im 0.03572557825851669 - 0.15358001967289925im; 0.03661217778723257 - 0.04903115803918619im 0.06442041680033306 - 0.09611015561755476im … 0.028309422784783562 - 0.07935949594856241im -0.030671048733822055 - 0.0758414046336281im; … ; 0.04593162416960756 - 0.03584865334761506im -0.005771049405120189 + 0.019360108955904478im … 0.04943277229389963 + 0.09088500233832039im 0.06860910606621765 + 0.01995963885096691im; 0.017574188046466342 - 0.09395877212158546im 0.04025444456038697 + 0.015426321145760792im … 0.07176184107625634 - 0.008848153425016839im 0.07645904924092245 - 0.08318746305969164im;;; 0.051202979904377485 - 0.04395173845775169im 0.09524535934121917 - 0.10593591322245312im … 0.04554332406790812 - 0.053395168432185294im 0.013336981711485639 - 0.05167139638232597im; 0.08935657815387582 - 0.1113458384368446im 0.02646930512250996 - 0.15745189360714498im … -0.00963179782482924 - 0.029619026106795805im 0.03633096850672309 - 0.0034968038204059157im; … ; -0.04174231822173241 + 0.0503353994990392im 0.0252115677027862 + 0.09217675355916453im … -0.02866332482620744 + 0.008231567815115866im -0.07016402225536478 + 0.042741320331486im; 0.016765400359690957 + 0.016864783521027764im 0.10009954985611139 + 0.011479364893418633im … -0.022233189971182676 + 0.008669276514544251im -0.0031721007917883334 + 0.004954905169476914im;;; 0.017600363069254936 - 0.006420548103163599im 0.023201289025750277 - 0.05030654843936363im … 0.0004992530128416842 - 0.03695601034506783im -0.030011343979320537 + 0.0014399878347638624im; 0.011552071774663256 - 0.06501706335931479im -0.014631412525821876 - 0.07914786646708462im … 0.015118051624657965 + 0.03707191284204577im 0.053370109239477756 - 0.0035810898934096422im; … ; -0.044169195234022005 + 0.13141140632684928im 0.03315715982191923 + 0.07415581248560027im … -0.1467237466522308 + 0.022763816113593932im -0.11877958997764948 + 0.10535191020583223im; -0.020066172488398946 + 0.03643742567956153im 0.03585750899327947 - 0.0010545973123720596im … -0.04224622272535907 + 0.03595990424617912im -0.011169497943290982 + 0.055665821040758526im],)]), 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 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291])], 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), [-12.24756966872297 -11.100308396742363 … -8.289845772412493 -11.100308396742424; -11.100308396742362 -9.13005782594783 … -9.130057795896535 -11.100308356759385; … ; -8.289845772412493 -9.130057795896537 … -4.1495899216432734 -6.287956198199321; -11.100308396742422 -11.100308356759388 … -6.287956198199322 -9.111848223577503;;; -11.100308396742363 -9.130057825947826 … -9.130057795896537 -11.100308356759388; -9.130057825947828 -6.9031594819821285 … -9.130057827297511 -10.053883826552212; … ; -9.130057795896537 -9.130057827297511 … -5.294353669214389 -7.5473992065216695; -11.100308356759387 -10.053883826552212 … -7.54739920652167 -10.053883826552319;;; -8.289845772412791 -6.307621931516722 … -8.289845781011746 -9.111848193526173; -6.3076219315167235 -4.516655665815681 … -7.5473992376115016 -7.547399206521902; … ; -8.289845781011744 -7.547399237611501 … -5.768969083581226 -7.547399237611573; -9.111848193526173 -7.547399206521902 … -7.5473992376115735 -9.11184822492741;;; … ;;; -5.30103171824978 -6.307621955788931 … -2.549703573275984 -3.8495821793878013; -6.30762195578893 -6.903159495208957 … -3.329060698546239 -4.878419358630634; … ; -2.5497035732759836 -3.3290606985462396 … -1.256798470902456 -1.8141947460410321; -3.849582179387802 -4.878419358630635 … -1.8141947460410321 -2.7147673353225983;;; -8.289845772412495 -9.130057795896535 … -4.149589921643274 -6.2879561981993195; -9.130057795896537 -9.13005782729751 … -5.294353669214387 -7.547399206521669; … ; -4.149589921643274 -5.294353669214388 … -1.9094492399152907 -2.8946123678522597; -6.28795619819932 -7.547399206521669 … -2.8946123678522593 -4.485542759372036;;; -11.100308396742424 -11.100308356759388 … -6.287956198199321 -9.111848223577502; -11.100308356759385 -10.053883826552212 … -7.547399206521671 -10.053883826552317; … ; -6.28795619819932 -7.547399206521671 … -2.8946123678522593 -4.485542759372036; -9.111848223577503 -10.053883826552317 … -4.485542759372036 -6.871104500135291]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.024636074733531695 + 0.018655088136055403im -0.02899060106315288 + 0.016471274911721723im … 0.0004096991672562061 - 0.03243294183282873im -0.03365561674301281 - 0.003658509412098437im; -0.0012600817390365539 + 0.004663378652061592im -0.04621966304417229 - 0.01851351195270573im … 0.06521039567455961 + 0.016185038542082312im 0.0115240284422585 + 0.006499773627969812im; … ; -0.02531487526428349 + 0.09404428949951728im -0.010913581336436657 + 0.027571319412188277im … -0.10745934325858979 - 0.0014361738907577725im -0.1040698746484631 + 0.07753246280644929im; -0.04773832028055416 + 0.01599659422383247im -0.04049142941113436 + 0.02546642680688307im … -0.019656503074227963 - 0.017868364886773777im -0.044642024874843284 - 0.009347923610500394im;;; -0.05178818673814294 + 0.004537742289105024im -0.026398961108919566 + 0.028345170451303227im … 0.031145245464366998 - 0.05572785585995503im -0.02921840605112621 - 0.04336250543922823im; -0.008027456456000703 + 0.0005590359722069879im -0.06865792857209319 + 0.06039633883824881im … 0.05782021918471244 - 0.01946165108694379im 0.02435026590003493 + 0.012994193561988913im; … ; 0.009321505023981883 - 0.042997602052035844im -0.07835764888201353 - 0.02587886501464204im … -0.0901862489610932 - 0.027284961094284202im -0.02341929115187319 + 0.03282074840580774im; -0.09485448941411503 - 0.06390011018427787im -0.10447809166811772 + 0.04130301779267102im … -0.0018036324964940884 - 0.04633234080824564im -0.006663818573864061 - 0.09222638906131723im;;; 0.008421318316970697 + 0.0012230737303406437im 0.019455131156308147 - 0.03398624247421024im … 0.020845460192029656 - 0.11317700005184005im -0.049599073101852055 - 0.05477728284261778im; 0.011289929421879778 - 0.019622226910164006im -0.015809789564176203 + 0.025564470392642674im … 0.01700860403560572 - 0.056980799502284074im 0.03229200610820487 - 0.004034054678596066im; … ; -0.07140421730667817 - 0.11498215384355934im -0.10717108844928386 + 0.013848467631725411im … -0.027529365181461943 - 5.15938801646295e-6im 0.03642317624367275 - 0.07058646195598417im; -0.13279651880683088 - 0.028920355715270345im -0.020998542877045313 + 0.05795729037859204im … 0.03887834880944533 - 0.08183191121202646im -0.05148048828362616 - 0.1555920332113849im;;; … ;;; -0.00018190872843872052 - 0.08649609418310422im 0.08315544601721564 - 0.042892287132443675im … 0.09166432981059919 - 0.05900638618345378im 0.03572557825851669 - 0.15358001967289925im; 0.03661217778723257 - 0.04903115803918619im 0.06442041680033306 - 0.09611015561755476im … 0.028309422784783562 - 0.07935949594856241im -0.030671048733822055 - 0.0758414046336281im; … ; 0.04593162416960756 - 0.03584865334761506im -0.005771049405120189 + 0.019360108955904478im … 0.04943277229389963 + 0.09088500233832039im 0.06860910606621765 + 0.01995963885096691im; 0.017574188046466342 - 0.09395877212158546im 0.04025444456038697 + 0.015426321145760792im … 0.07176184107625634 - 0.008848153425016839im 0.07645904924092245 - 0.08318746305969164im;;; 0.051202979904377485 - 0.04395173845775169im 0.09524535934121917 - 0.10593591322245312im … 0.04554332406790812 - 0.053395168432185294im 0.013336981711485639 - 0.05167139638232597im; 0.08935657815387582 - 0.1113458384368446im 0.02646930512250996 - 0.15745189360714498im … -0.00963179782482924 - 0.029619026106795805im 0.03633096850672309 - 0.0034968038204059157im; … ; -0.04174231822173241 + 0.0503353994990392im 0.0252115677027862 + 0.09217675355916453im … -0.02866332482620744 + 0.008231567815115866im -0.07016402225536478 + 0.042741320331486im; 0.016765400359690957 + 0.016864783521027764im 0.10009954985611139 + 0.011479364893418633im … -0.022233189971182676 + 0.008669276514544251im -0.0031721007917883334 + 0.004954905169476914im;;; 0.017600363069254936 - 0.006420548103163599im 0.023201289025750277 - 0.05030654843936363im … 0.0004992530128416842 - 0.03695601034506783im -0.030011343979320537 + 0.0014399878347638624im; 0.011552071774663256 - 0.06501706335931479im -0.014631412525821876 - 0.07914786646708462im … 0.015118051624657965 + 0.03707191284204577im 0.053370109239477756 - 0.0035810898934096422im; … ; -0.044169195234022005 + 0.13141140632684928im 0.03315715982191923 + 0.07415581248560027im … -0.1467237466522308 + 0.022763816113593932im -0.11877958997764948 + 0.10535191020583223im; -0.020066172488398946 + 0.03643742567956153im 0.03585750899327947 - 0.0010545973123720596im … -0.04224622272535907 + 0.03595990424617912im -0.011169497943290982 + 0.055665821040758526im],)])]), basis = PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), energies = Energies(total = -7.910594396488505), converged = true, ρ = [7.589784542519161e-5 0.0011262712728487187 … 0.006697037550126357 0.0011262712728487257; 0.001126271272848702 0.00527433445740872 … 0.005274334457408756 0.0011262712728487138; … ; 0.006697037550126372 0.0052743344574087605 … 0.02324475419111877 0.01225898682530268; 0.001126271272848724 0.0011262712728487257 … 0.012258986825302676 0.0037700086299320285;;; 0.0011262712728487142 0.00527433445740874 … 0.0052743344574087605 0.001126271272848725; 0.005274334457408723 0.014620065304776997 … 0.00527433445740876 0.0025880808748773793; … ; 0.005274334457408775 0.005274334457408764 … 0.01810768664620676 0.008922003044798748; 0.0011262712728487242 0.0025880808748773854 … 0.008922003044798744 0.0025880808748773966;;; 0.006697037550126329 0.016412109101659515 … 0.0066970375501263545 0.0037700086299320107; 0.016412109101659498 0.031277839315986156 … 0.008922003044798727 0.0089220030447987; … ; 0.006697037550126366 0.00892200304479873 … 0.016476756359512835 0.008922003044798746; 0.00377000862993201 0.008922003044798708 … 0.008922003044798744 0.0037700086299320167;;; … ;;; 0.01985383985346343 0.016412109101659533 … 0.03715667363572064 0.027190800686642546; 0.016412109101659515 0.014620065304777007 … 0.03230127212650186 0.02232210093177718; … ; 0.03715667363572065 0.03230127212650187 … 0.04629698070146748 0.042636582731477794; 0.027190800686642543 0.022322100931777188 … 0.042636582731477794 0.03477222914205314;;; 0.006697037550126338 0.005274334457408743 … 0.023244754191118735 0.012258986825302659; 0.00527433445740873 0.0052743344574087215 … 0.01810768664620672 0.008922003044798708; … ; 0.02324475419111875 0.01810768664620673 … 0.04037111033562051 0.0314916038114482; 0.012258986825302656 0.008922003044798718 … 0.03149160381144819 0.020047163432804282;;; 0.0011262712728487168 0.0011262712728487218 … 0.012258986825302664 0.0037700086299320176; 0.0011262712728487053 0.00258808087487736 … 0.008922003044798727 0.002588080874877382; … ; 0.01225898682530268 0.008922003044798734 … 0.031491603811448214 0.020047163432804296; 0.003770008629932015 0.002588080874877389 … 0.020047163432804292 0.008952603496824455;;;;], eigenvalues = [[-0.17836835653987235, 0.2624919449907534, 0.2624919449907537, 0.2624919449907538, 0.35469214816726147, 0.3546921481672617, 0.35469214816726813], [-0.12755037617975806, 0.06475320594628736, 0.2254516651734926, 0.22545166517349272, 0.32197764961094416, 0.38922276908444425, 0.3892227690844454], [-0.10818729216565247, 0.07755003473371588, 0.17278328011411453, 0.17278328011411484, 0.2843518536196054, 0.33054764843292345, 0.5267232426388109], [-0.05777325374497749, 0.012724782204904094, 0.09766073750087544, 0.18417825332911278, 0.31522841795968665, 0.47203121822123184, 0.49791351758576186]], 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 = 0.27342189930517957, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.25666224500788953 + 0.9142363913202538im -6.668632890434022e-15 + 3.323818145410465e-13im … -6.452773762449341e-11 - 2.2606333974645196e-10im -1.0208218422690826e-8 - 3.267964077920997e-8im; 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