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#1014"{DFTK.var"#anderson#1013#1015"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108])], 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108]), 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 = [-0.004079849373020913 + 0.0025904596908176525im 0.0021557379887956626 - 0.01753232903440713im … -0.06376901730014803 + 0.012531405538288926im -0.032549186326359045 + 0.015201409857340809im; -0.027695385355495213 - 0.024397186056848985im -0.0251068438594723 + 0.022542728952644708im … -0.03647992033847573 + 0.04047194167661575im -0.017851192610173816 + 0.010243218824925578im; … ; -0.04797028615525378 - 0.01200615332053015im 0.01641113238976901 + 0.007989718925388547im … 0.0034067135693197506 + 0.0072507305278528104im -0.023697960210509076 - 0.03259869735345125im; -0.016000164455888578 - 0.0034252761142489125im 0.006282102530146086 + 0.003906277854656991im … -0.039922799241665245 - 0.0185283649896181im -0.03517245149718912 + 0.001603252023942011im;;; 0.002370386592172696 - 0.011823543165836921im -0.023228705535504435 - 0.03332248898161131im … -0.08836099841148193 + 0.026678793449301078im -0.05176087457541156 + 0.04755061624522418im; -0.005116371461414103 + 0.02222130822150354im 0.01037235817427099 + 0.02661492445240169im … -0.08608843228580279 + 0.059666392393916745im -0.051027044004867295 + 0.04874723923371253im; … ; 0.010607765182204697 + 0.03036337676598086im 0.05122339845154427 - 0.03173178328111251im … -0.01353025091164674 - 0.03246435192559429im -0.055233269149612706 - 0.0020140530922253836im; 0.0320791484037518 + 0.00604898002064824im 0.019868908262903315 - 0.0908716836656645im … -0.07976008141228538 - 0.006246792236076727im -0.03311316777261635 + 0.0346776818505257im;;; -0.025863280874656586 - 0.014482772565214803im -0.0029181766382763543 + 0.03228349824126352im … -0.04108971322502595 + 0.055461451462445265im -0.009088347533037177 + 0.0036665174899439094im; -0.06365610599545371 + 0.010150838037032352im 0.01784952207430369 + 0.020584647696517227im … -0.02963198954075483 + 0.049496985268611814im -0.03142799865231007 + 0.008730645588947638im; … ; 0.05805536038922612 - 0.007538334654737145im 0.01606584795479927 - 0.04564162721080198im … -0.038880543637851595 - 0.010118928262314884im 0.006211191248512625 + 0.03714327688249053im; 0.026498157644538403 - 0.06341304227862085im -0.02899990410197674 - 0.028514017663236045im … -0.056687649725783024 + 0.03897887272478101im 0.024535299486794622 + 0.027020375393814782im;;; … ;;; -0.006011954686071335 + 0.04988094263038473im 0.011741715283944062 + 0.03982501999260834im … 0.014132226205388324 + 0.03564572276345146im 0.017427703771159354 + 0.02348255721465168im; 0.014518031660362809 + 0.03240343856496445im 0.03501934813083253 + 0.01889735652756378im … 0.048134974384381315 + 0.011057424265666662im 0.01974992031697574 - 0.011210793146070087im; … ; 0.009325942191759841 - 0.02477789425376827im -0.043469067062168076 + 0.010300957600789609im … -0.008387931299341594 + 0.09736396697364066im 0.06653453317765587 + 0.044648853246110703im; -0.05442025223223137 + 0.025218226958961643im -0.025191529111633956 + 0.06566389301589015im … 0.034538288471167085 + 0.014649493106491166im 0.013620610415087962 - 0.014690977413699909im;;; 0.03898308278365348 + 0.053418433861103586im 0.002106331022779683 + 0.009096290472485436im … 0.03940115923293023 + 0.02830251541803159im 0.0042132453764720905 + 0.042938889984431655im; 0.021500764716053916 + 0.030831687678788224im -0.01118015254084838 + 0.006293542256847511im … 0.014155043225934933 - 0.04568166563853535im -0.011590013020596736 + 0.034009567562306685im; … ; -0.07339648234397332 + 0.011701829348001189im -0.03645736063912825 + 0.07607167144870133im … 0.013425837281602711 + 0.017119060483170898im -0.011929415434100067 - 0.04191325305766083im; -0.02569454253546747 + 0.11418243511207052im 0.03212901114469316 + 0.06481700102565421im … -0.015698912645556146 + 0.008274904279207629im -0.060642698707594554 + 0.03192783756038388im;;; -0.008979423327706838 - 0.0077774561259199414im -0.0344528460999328 + 0.01934135605905917im … -0.019671710281808724 - 0.027767168412130016im 0.008070648244297672 + 0.02687899304515821im; 0.023054202026293977 - 0.0023424111126724035im -0.0402023981148387 + 0.018270356881215047im … -0.062478005850158475 + 0.025164365379278922im 0.019403644946998394 + 0.0616900100475478im; … ; -0.031231951112974044 + 0.021688294830041144im 0.006084614431427139 + 0.03136522334867228im … -0.013013144666677653 + 0.008836570553832947im -0.04329497878303518 - 0.00018423645924690196im; 0.035074776698919494 + 0.013960714586226327im -0.003385169988788246 - 0.003910934388369015im … -0.019407152685805604 + 0.012858898289454324im -0.018511863953082654 + 0.0341861741472679im],)]), 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108])], 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108]), 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 = [-0.004079849373020913 + 0.0025904596908176525im 0.0021557379887956626 - 0.01753232903440713im … -0.06376901730014803 + 0.012531405538288926im -0.032549186326359045 + 0.015201409857340809im; -0.027695385355495213 - 0.024397186056848985im -0.0251068438594723 + 0.022542728952644708im … -0.03647992033847573 + 0.04047194167661575im -0.017851192610173816 + 0.010243218824925578im; … ; -0.04797028615525378 - 0.01200615332053015im 0.01641113238976901 + 0.007989718925388547im … 0.0034067135693197506 + 0.0072507305278528104im -0.023697960210509076 - 0.03259869735345125im; -0.016000164455888578 - 0.0034252761142489125im 0.006282102530146086 + 0.003906277854656991im … -0.039922799241665245 - 0.0185283649896181im -0.03517245149718912 + 0.001603252023942011im;;; 0.002370386592172696 - 0.011823543165836921im -0.023228705535504435 - 0.03332248898161131im … -0.08836099841148193 + 0.026678793449301078im -0.05176087457541156 + 0.04755061624522418im; -0.005116371461414103 + 0.02222130822150354im 0.01037235817427099 + 0.02661492445240169im … -0.08608843228580279 + 0.059666392393916745im -0.051027044004867295 + 0.04874723923371253im; … ; 0.010607765182204697 + 0.03036337676598086im 0.05122339845154427 - 0.03173178328111251im … -0.01353025091164674 - 0.03246435192559429im -0.055233269149612706 - 0.0020140530922253836im; 0.0320791484037518 + 0.00604898002064824im 0.019868908262903315 - 0.0908716836656645im … -0.07976008141228538 - 0.006246792236076727im -0.03311316777261635 + 0.0346776818505257im;;; -0.025863280874656586 - 0.014482772565214803im -0.0029181766382763543 + 0.03228349824126352im … -0.04108971322502595 + 0.055461451462445265im -0.009088347533037177 + 0.0036665174899439094im; -0.06365610599545371 + 0.010150838037032352im 0.01784952207430369 + 0.020584647696517227im … -0.02963198954075483 + 0.049496985268611814im -0.03142799865231007 + 0.008730645588947638im; … ; 0.05805536038922612 - 0.007538334654737145im 0.01606584795479927 - 0.04564162721080198im … -0.038880543637851595 - 0.010118928262314884im 0.006211191248512625 + 0.03714327688249053im; 0.026498157644538403 - 0.06341304227862085im -0.02899990410197674 - 0.028514017663236045im … -0.056687649725783024 + 0.03897887272478101im 0.024535299486794622 + 0.027020375393814782im;;; … ;;; -0.006011954686071335 + 0.04988094263038473im 0.011741715283944062 + 0.03982501999260834im … 0.014132226205388324 + 0.03564572276345146im 0.017427703771159354 + 0.02348255721465168im; 0.014518031660362809 + 0.03240343856496445im 0.03501934813083253 + 0.01889735652756378im … 0.048134974384381315 + 0.011057424265666662im 0.01974992031697574 - 0.011210793146070087im; … ; 0.009325942191759841 - 0.02477789425376827im -0.043469067062168076 + 0.010300957600789609im … -0.008387931299341594 + 0.09736396697364066im 0.06653453317765587 + 0.044648853246110703im; -0.05442025223223137 + 0.025218226958961643im -0.025191529111633956 + 0.06566389301589015im … 0.034538288471167085 + 0.014649493106491166im 0.013620610415087962 - 0.014690977413699909im;;; 0.03898308278365348 + 0.053418433861103586im 0.002106331022779683 + 0.009096290472485436im … 0.03940115923293023 + 0.02830251541803159im 0.0042132453764720905 + 0.042938889984431655im; 0.021500764716053916 + 0.030831687678788224im -0.01118015254084838 + 0.006293542256847511im … 0.014155043225934933 - 0.04568166563853535im -0.011590013020596736 + 0.034009567562306685im; … ; -0.07339648234397332 + 0.011701829348001189im -0.03645736063912825 + 0.07607167144870133im … 0.013425837281602711 + 0.017119060483170898im -0.011929415434100067 - 0.04191325305766083im; -0.02569454253546747 + 0.11418243511207052im 0.03212901114469316 + 0.06481700102565421im … -0.015698912645556146 + 0.008274904279207629im -0.060642698707594554 + 0.03192783756038388im;;; -0.008979423327706838 - 0.0077774561259199414im -0.0344528460999328 + 0.01934135605905917im … -0.019671710281808724 - 0.027767168412130016im 0.008070648244297672 + 0.02687899304515821im; 0.023054202026293977 - 0.0023424111126724035im -0.0402023981148387 + 0.018270356881215047im … -0.062478005850158475 + 0.025164365379278922im 0.019403644946998394 + 0.0616900100475478im; … ; -0.031231951112974044 + 0.021688294830041144im 0.006084614431427139 + 0.03136522334867228im … -0.013013144666677653 + 0.008836570553832947im -0.04329497878303518 - 0.00018423645924690196im; 0.035074776698919494 + 0.013960714586226327im -0.003385169988788246 - 0.003910934388369015im … -0.019407152685805604 + 0.012858898289454324im -0.018511863953082654 + 0.0341861741472679im],)]), 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108])], 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108]), 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 = [-0.004079849373020913 + 0.0025904596908176525im 0.0021557379887956626 - 0.01753232903440713im … -0.06376901730014803 + 0.012531405538288926im -0.032549186326359045 + 0.015201409857340809im; -0.027695385355495213 - 0.024397186056848985im -0.0251068438594723 + 0.022542728952644708im … -0.03647992033847573 + 0.04047194167661575im -0.017851192610173816 + 0.010243218824925578im; … ; -0.04797028615525378 - 0.01200615332053015im 0.01641113238976901 + 0.007989718925388547im … 0.0034067135693197506 + 0.0072507305278528104im -0.023697960210509076 - 0.03259869735345125im; -0.016000164455888578 - 0.0034252761142489125im 0.006282102530146086 + 0.003906277854656991im … -0.039922799241665245 - 0.0185283649896181im -0.03517245149718912 + 0.001603252023942011im;;; 0.002370386592172696 - 0.011823543165836921im -0.023228705535504435 - 0.03332248898161131im … -0.08836099841148193 + 0.026678793449301078im -0.05176087457541156 + 0.04755061624522418im; -0.005116371461414103 + 0.02222130822150354im 0.01037235817427099 + 0.02661492445240169im … -0.08608843228580279 + 0.059666392393916745im -0.051027044004867295 + 0.04874723923371253im; … ; 0.010607765182204697 + 0.03036337676598086im 0.05122339845154427 - 0.03173178328111251im … -0.01353025091164674 - 0.03246435192559429im -0.055233269149612706 - 0.0020140530922253836im; 0.0320791484037518 + 0.00604898002064824im 0.019868908262903315 - 0.0908716836656645im … -0.07976008141228538 - 0.006246792236076727im -0.03311316777261635 + 0.0346776818505257im;;; -0.025863280874656586 - 0.014482772565214803im -0.0029181766382763543 + 0.03228349824126352im … -0.04108971322502595 + 0.055461451462445265im -0.009088347533037177 + 0.0036665174899439094im; -0.06365610599545371 + 0.010150838037032352im 0.01784952207430369 + 0.020584647696517227im … -0.02963198954075483 + 0.049496985268611814im -0.03142799865231007 + 0.008730645588947638im; … ; 0.05805536038922612 - 0.007538334654737145im 0.01606584795479927 - 0.04564162721080198im … -0.038880543637851595 - 0.010118928262314884im 0.006211191248512625 + 0.03714327688249053im; 0.026498157644538403 - 0.06341304227862085im -0.02899990410197674 - 0.028514017663236045im … -0.056687649725783024 + 0.03897887272478101im 0.024535299486794622 + 0.027020375393814782im;;; … ;;; -0.006011954686071335 + 0.04988094263038473im 0.011741715283944062 + 0.03982501999260834im … 0.014132226205388324 + 0.03564572276345146im 0.017427703771159354 + 0.02348255721465168im; 0.014518031660362809 + 0.03240343856496445im 0.03501934813083253 + 0.01889735652756378im … 0.048134974384381315 + 0.011057424265666662im 0.01974992031697574 - 0.011210793146070087im; … ; 0.009325942191759841 - 0.02477789425376827im -0.043469067062168076 + 0.010300957600789609im … -0.008387931299341594 + 0.09736396697364066im 0.06653453317765587 + 0.044648853246110703im; -0.05442025223223137 + 0.025218226958961643im -0.025191529111633956 + 0.06566389301589015im … 0.034538288471167085 + 0.014649493106491166im 0.013620610415087962 - 0.014690977413699909im;;; 0.03898308278365348 + 0.053418433861103586im 0.002106331022779683 + 0.009096290472485436im … 0.03940115923293023 + 0.02830251541803159im 0.0042132453764720905 + 0.042938889984431655im; 0.021500764716053916 + 0.030831687678788224im -0.01118015254084838 + 0.006293542256847511im … 0.014155043225934933 - 0.04568166563853535im -0.011590013020596736 + 0.034009567562306685im; … ; -0.07339648234397332 + 0.011701829348001189im -0.03645736063912825 + 0.07607167144870133im … 0.013425837281602711 + 0.017119060483170898im -0.011929415434100067 - 0.04191325305766083im; -0.02569454253546747 + 0.11418243511207052im 0.03212901114469316 + 0.06481700102565421im … -0.015698912645556146 + 0.008274904279207629im -0.060642698707594554 + 0.03192783756038388im;;; -0.008979423327706838 - 0.0077774561259199414im -0.0344528460999328 + 0.01934135605905917im … -0.019671710281808724 - 0.027767168412130016im 0.008070648244297672 + 0.02687899304515821im; 0.023054202026293977 - 0.0023424111126724035im -0.0402023981148387 + 0.018270356881215047im … -0.062478005850158475 + 0.025164365379278922im 0.019403644946998394 + 0.0616900100475478im; … ; -0.031231951112974044 + 0.021688294830041144im 0.006084614431427139 + 0.03136522334867228im … -0.013013144666677653 + 0.008836570553832947im -0.04329497878303518 - 0.00018423645924690196im; 0.035074776698919494 + 0.013960714586226327im -0.003385169988788246 - 0.003910934388369015im … -0.019407152685805604 + 0.012858898289454324im -0.018511863953082654 + 0.0341861741472679im],)]), 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108])], 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), [-12.247569668680155 -11.10030839672074 … -8.289845772391159 -11.1003083967208; -11.10030839672074 -9.130057825927656 … -9.130057795876363 -11.100308356737763; … ; -8.289845772391159 -9.130057795876363 … -4.149589921618411 -6.287956198175473; -11.100308396720798 -11.100308356737765 … -6.287956198175474 -9.111848223555716;;; -11.100308396720742 -9.130057825927654 … -9.130057795876365 -11.100308356737765; -9.130057825927656 -6.90315948196155 … -9.130057827277337 -10.053883826531326; … ; -9.130057795876363 -9.130057827277337 … -5.294353669190136 -7.547399206499443; -11.100308356737763 -10.053883826531326 … -7.547399206499444 -10.05388382653143;;; -8.289845772391457 -6.30762193149515 … -8.289845780990412 -9.111848193504386; -6.307621931495151 -4.51665566579377 … -7.547399237589275 -7.5473992064996756; … ; -8.28984578099041 -7.547399237589274 … -5.768969083557411 -7.547399237589346; -9.111848193504386 -7.5473992064996756 … -7.547399237589347 -9.111848224905623;;; … ;;; -5.301031718226813 -6.307621955767358 … -2.5497035732524695 -3.8495821793636567; -6.307621955767358 -6.903159495188379 … -3.329060698521956 -4.878419358607106; … ; -2.549703573252469 -3.3290606985219564 … -1.2567984708838424 -1.8141947460194368; -3.849582179363657 -4.878419358607108 … -1.8141947460194368 -2.714767335298908;;; -8.28984577239116 -9.130057795876363 … -4.149589921618412 -6.287956198175472; -9.130057795876365 -9.130057827277335 … -5.294353669190135 -7.547399206499442; … ; -4.149589921618412 -5.294353669190136 … -1.9094492398932479 -2.894612367827966; -6.287956198175473 -7.547399206499442 … -2.894612367827966 -4.485542759346936;;; -11.1003083967208 -11.100308356737765 … -6.287956198175474 -9.111848223555715; -11.100308356737763 -10.053883826531326 … -7.547399206499445 -10.05388382653143; … ; -6.287956198175472 -7.547399206499445 … -2.8946123678279654 -4.485542759346935; -9.111848223555715 -10.05388382653143 … -4.485542759346936 -6.87110450011108]), 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 = [-0.004079849373020913 + 0.0025904596908176525im 0.0021557379887956626 - 0.01753232903440713im … -0.06376901730014803 + 0.012531405538288926im -0.032549186326359045 + 0.015201409857340809im; -0.027695385355495213 - 0.024397186056848985im -0.0251068438594723 + 0.022542728952644708im … -0.03647992033847573 + 0.04047194167661575im -0.017851192610173816 + 0.010243218824925578im; … ; -0.04797028615525378 - 0.01200615332053015im 0.01641113238976901 + 0.007989718925388547im … 0.0034067135693197506 + 0.0072507305278528104im -0.023697960210509076 - 0.03259869735345125im; -0.016000164455888578 - 0.0034252761142489125im 0.006282102530146086 + 0.003906277854656991im … -0.039922799241665245 - 0.0185283649896181im -0.03517245149718912 + 0.001603252023942011im;;; 0.002370386592172696 - 0.011823543165836921im -0.023228705535504435 - 0.03332248898161131im … -0.08836099841148193 + 0.026678793449301078im -0.05176087457541156 + 0.04755061624522418im; -0.005116371461414103 + 0.02222130822150354im 0.01037235817427099 + 0.02661492445240169im … -0.08608843228580279 + 0.059666392393916745im -0.051027044004867295 + 0.04874723923371253im; … ; 0.010607765182204697 + 0.03036337676598086im 0.05122339845154427 - 0.03173178328111251im … -0.01353025091164674 - 0.03246435192559429im -0.055233269149612706 - 0.0020140530922253836im; 0.0320791484037518 + 0.00604898002064824im 0.019868908262903315 - 0.0908716836656645im … -0.07976008141228538 - 0.006246792236076727im -0.03311316777261635 + 0.0346776818505257im;;; 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… ; 0.009325942191759841 - 0.02477789425376827im -0.043469067062168076 + 0.010300957600789609im … -0.008387931299341594 + 0.09736396697364066im 0.06653453317765587 + 0.044648853246110703im; -0.05442025223223137 + 0.025218226958961643im -0.025191529111633956 + 0.06566389301589015im … 0.034538288471167085 + 0.014649493106491166im 0.013620610415087962 - 0.014690977413699909im;;; 0.03898308278365348 + 0.053418433861103586im 0.002106331022779683 + 0.009096290472485436im … 0.03940115923293023 + 0.02830251541803159im 0.0042132453764720905 + 0.042938889984431655im; 0.021500764716053916 + 0.030831687678788224im -0.01118015254084838 + 0.006293542256847511im … 0.014155043225934933 - 0.04568166563853535im -0.011590013020596736 + 0.034009567562306685im; … ; -0.07339648234397332 + 0.011701829348001189im -0.03645736063912825 + 0.07607167144870133im … 0.013425837281602711 + 0.017119060483170898im -0.011929415434100067 - 0.04191325305766083im; -0.02569454253546747 + 0.11418243511207052im 0.03212901114469316 + 0.06481700102565421im … -0.015698912645556146 + 0.008274904279207629im -0.060642698707594554 + 0.03192783756038388im;;; -0.008979423327706838 - 0.0077774561259199414im -0.0344528460999328 + 0.01934135605905917im … -0.019671710281808724 - 0.027767168412130016im 0.008070648244297672 + 0.02687899304515821im; 0.023054202026293977 - 0.0023424111126724035im -0.0402023981148387 + 0.018270356881215047im … -0.062478005850158475 + 0.025164365379278922im 0.019403644946998394 + 0.0616900100475478im; … ; -0.031231951112974044 + 0.021688294830041144im 0.006084614431427139 + 0.03136522334867228im … -0.013013144666677653 + 0.008836570553832947im -0.04329497878303518 - 0.00018423645924690196im; 0.035074776698919494 + 0.013960714586226327im -0.003385169988788246 - 0.003910934388369015im … -0.019407152685805604 + 0.012858898289454324im -0.018511863953082654 + 0.0341861741472679im],)])]), 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 = [7.589784538236663e-5 0.0011262712731648313 … 0.006697037551233307 0.0011262712731648448; 0.0011262712731648313 0.005274334458479007 … 0.0052743344584790415 0.0011262712731648398; … ; 0.006697037551233315 0.005274334458479047 … 0.02324475419212985 0.012258986826417118; 0.0011262712731648448 0.0011262712731648313 … 0.012258986826417106 0.0037700086306253684;;; 0.0011262712731648303 0.005274334458479008 … 0.005274334458479052 0.0011262712731648426; 0.0052743344584790085 0.014620065307018728 … 0.005274334458479039 0.002588080875476661; … ; 0.005274334458479061 0.005274334458479043 … 0.018107686647566765 0.00892200304602202; 0.0011262712731648435 0.002588080875476651 … 0.008922003046022007 0.00258808087547666;;; 0.00669703755123326 0.016412109103809316 … 0.0066970375512333015 0.0037700086306253666; 0.01641210910380932 0.031277839319662805 … 0.00892200304602199 0.008922003046021974; … ; 0.006697037551233308 0.008922003046021997 … 0.016476756360992977 0.00892200304602202; 0.003770008630625365 0.008922003046021965 … 0.008922003046022009 0.0037700086306253597;;; … ;;; 0.019853839855364687 0.016412109103809334 … 0.037156673636652544 0.027190800688083425; 0.01641210910380934 0.014620065307018728 … 0.032301272127978474 0.0223221009336444; … ; 0.03715667363665255 0.03230127212797848 … 0.04629698070113424 0.04263658273176749; 0.027190800688083428 0.022322100933644392 … 0.042636582731767486 0.034772229142909734;;; 0.0066970375512332685 0.005274334458479013 … 0.023244754192129822 0.012258986826417084; 0.005274334458479018 0.005274334458479009 … 0.018107686647566724 0.008922003046021984; … ; 0.023244754192129832 0.018107686647566727 … 0.04037111033566752 0.03149160381196869; 0.012258986826417085 0.00892200304602198 … 0.03149160381196868 0.02004716343365333;;; 0.0011262712731648324 0.0011262712731648296 … 0.012258986826417106 0.0037700086306253653; 0.0011262712731648322 0.0025880808754766456 … 0.008922003046021995 0.0025880808754766655; … ; 0.012258986826417115 0.008922003046022 … 0.0314916038119687 0.020047163433653356; 0.003770008630625368 0.0025880808754766556 … 0.020047163433653346 0.008952603497653894;;;;], eigenvalues = [[-0.17836835655486427, 0.26249194496950645, 0.262491944969507, 0.26249194496950723, 0.35469214815648864, 0.3546921481564891, 0.35469214830679674], [-0.12755037619628334, 0.0647532059310694, 0.2254516651545677, 0.2254516651545681, 0.3219776495953495, 0.38922276907544384, 0.38922276907544484], [-0.1081872921823394, 0.07755003471203606, 0.17278328009903998, 0.1727832800990402, 0.28435185361543575, 0.3305476484311378, 0.5267232426252703], [-0.05777325376441937, 0.01272478218576338, 0.09766073749293609, 0.18417825331309104, 0.31522841795547507, 0.4720312207718674, 0.4979135198656324]], 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 = 0.2734218992924715, n_iter = 9, ψ = Matrix{ComplexF64}[[-0.5660105411034261 + 0.7624537720840421im 6.571655919513159e-12 + 1.0191938575745856e-11im … 9.701152089898537e-12 + 1.3978306705298234e-12im 3.0977514508464037e-6 + 2.703424173193119e-6im; 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-0.18042476113242664 - 0.34784954319308015im -0.61930477046695 - 0.0426476016822721im … 0.0029440006991179853 - 0.18197962201156653im -2.0855646159013758e-9 + 3.484058063602672e-6im; … ; -0.00400341448901259 + 0.012631947188048085im 0.00016676170266336258 + 0.0001914279599636977im … 0.009370108002379304 - 0.009074383198289553im 0.04455024898105421 - 0.011848550218070589im; -0.03089120865281943 - 0.059556641512468894im 0.005300765776732605 + 0.00036503020879688654im … 0.002305908635487567 - 0.14341465317588825im 0.23637442546495388 - 0.40771637697206353im]], residual_norms = [[0.0, 0.0, 1.0633526833725646e-10, 4.2978139170745745e-11, 9.992999425438108e-11, 8.21407572500223e-11, 1.896415046159477e-5], [1.7107412077497557e-10, 6.603757164717964e-11, 8.082502294155719e-11, 8.122931759796702e-11, 1.2530341518902834e-8, 7.792807168659801e-8, 8.394617985777559e-8], [7.120769490284318e-11, 5.460516285783439e-11, 1.3926386121376502e-10, 9.164500578075619e-11, 2.521642286454583e-9, 4.1846622974204604e-8, 2.2456917439693582e-6], [5.8051086903482566e-11, 9.262605769472567e-11, 4.258800120299016e-11, 1.377523925910319e-10, 1.6173527533806997e-8, 4.778643483373559e-5, 3.253704638918819e-5]], n_iter = [4, 2, 2, 2], converged = 1, n_matvec = 95)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21069695594622403, 0.027616986087202252, 0.002308459873306913, 0.00025688305171694785, 9.511512855914977e-6, 9.68452784513654e-7, 6.770166388489274e-8, 7.480021455566683e-9, 9.5725005319609e-11], history_Etot = [-7.905267895223733, -7.9105443412969, -7.9105934573514975, -7.910594393380114, -7.91059439645856, -7.910594396488418, -7.910594396488504, -7.910594396488506, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0x20f15700b1041a60, runtime_ns = 0x000000007f7d471f)