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#978"{DFTK.var"#anderson#977#979"{Int64, Base.Pairs{Symbol, Int64, Nothing, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891])], 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), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.005926018262777237 + 0.02086354664866743im 0.01905719227086768 - 0.002025068886660559im … 0.002964912563946776 - 0.006247764504585791im -0.019439731760906787 + 0.0008149302885942875im; 0.033267047998730315 + 0.010808375555386215im -0.0014096962448411337 - 0.034687920976304944im … -0.04610181945114228 - 0.06476021685954533im -0.04177555165803944 + 0.025542647299631266im; … ; -0.0036810019375921633 + 0.01872177863520616im -0.06630026836911315 - 0.052022911161461655im … 0.04562189792287545 - 0.007268853345234064im -0.009180753578910524 + 0.015015834428305378im; -0.012762265822995965 + 0.0012976409391925589im -0.07287467054587692 + 0.014012498770330159im … 0.0014025392194211127 + 0.008894649219480579im 0.003714649563157117 + 0.024664316334679477im;;; -0.02414364864788482 + 0.10197096855535609im 0.02130498722304619 + 0.05462376883460464im … -0.04508251428204451 - 0.02955131638972832im -0.04695177309707872 + 0.034985569890628794im; -0.014039319508348233 - 0.051928159477621035im -0.040290422116271714 - 0.0028615572310707223im … -0.0918246766359097 - 0.0001932964975966643im -0.009978336673827592 + 0.03239771984214924im; … ; 0.037451940017689325 + 0.026289418803516512im -0.11402696352755749 + 0.028818861641656077im … -0.053180652959722366 + 0.10117889298476347im 0.04361223090815765 + 0.15924251859054336im; -0.05016905954224528 + 0.03562067477947877im -0.06861822055737707 + 0.1401495560603707im … 0.02241468353194778 + 0.08653255994056722im 0.04143791186993205 + 0.03741559530947525im;;; 0.05397271392269917 + 0.13799207150407194im 0.023189703087944123 + 0.024978567291370418im … -0.08192815789219055 + 0.026787395178970115im -0.05102881380062384 + 0.13921570452443538im; -0.0714617540998448 - 0.01724094301289696im -0.0907855036473017 + 0.0649586751254762im … -0.016140330757316475 + 0.0157752571182177im -0.009144327046101089 - 0.030085997564016472im; … ; -0.09589071358379744 + 0.04394818061752348im -0.07979143825643148 + 0.1641035742558256im … 0.033681418538323814 + 0.10940092666338262im 0.046824674148471856 + 0.03658551640053822im; -0.08896774608688576 + 0.22383326992811237im 0.07243043623319814 + 0.1966344566626435im … 0.009083552789490322 + 0.010139664060723225im -0.09003196477146508 + 0.05366523786725027im;;; … ;;; 0.05990792277509139 - 0.039761761834711425im -0.0045258799989433204 - 0.10670834754022909im … 0.039149661269116745 + 0.003517639424355845im 0.03420371543622238 + 0.019427526419094773im; 0.023968068671211387 - 0.03251166010585468im -0.05023846191385893 - 0.04144682092320966im … -0.005750732908726561 + 0.01714821039544723im 0.038067870112935054 + 0.03210613704431965im; … ; -0.14552032049075092 - 0.09819321572468571im -0.09123264073550037 + 0.020811250492036373im … 0.1065622986724207 - 0.16190568636290975im -0.04799767336215437 - 0.21120468741830792im; -0.01750011666322513 + 0.014496081984969697im 0.032272313567282385 - 0.02406463619796814im … 0.009106737490624947 - 0.054596365950840955im -0.04918108773482057 - 0.029479985667575467im;;; -0.004065415050937233 - 0.09933892787046282im -0.08388752520708795 - 0.059044869226504024im … 0.04578142861533573 + 0.007001077378588606im 0.07836921895801587 - 0.04761589379984321im; 0.02859607725849761 + 0.012626733530999055im 0.020139896103641898 + 0.011770885548201im … 0.012919811055854562 + 0.06655497654906069im 0.06457458997324213 + 0.04486624330605369im; … ; -0.013562989059521906 - 0.0029096286389571173im 0.025126670286440524 - 0.03419055419569565im … -0.037058778863064475 - 0.10133613923483041im -0.06651783538670375 - 0.029370887279052883im; 0.09214493752386879 - 0.1342353729777348im -0.022867285089209405 - 0.16522621015614858im … 0.03735856602446672 + 0.03379253718782499im 0.10001983577340962 - 0.0020272672069132844im;;; 0.004012290234067359 + 0.012176055222328674im 0.02946295862838509 + 0.0025131480632968016im … 0.016274172579735104 + 0.013548034211942922im 0.025499965632161534 + 0.021126958146972456im; 0.0880346893800908 + 0.011900672051395868im 0.06790039317829477 - 0.0564013088030286im … 0.054759739394761794 + 0.032793424995927106im 0.046923828034752674 + 0.016408067321084373im; … ; 0.03062998219742683 - 0.07597326073134196im -0.02161607210001694 - 0.11738045447920735im … 0.029431763343424417 + 0.03308953138096481im 0.05514013319919828 - 0.008228871945476196im; -0.028221186852786947 - 0.10607918541217626im -0.09918122427639006 - 0.07243150204716298im … 0.0621964152449542 + 0.0007650628354122432im 0.071159141693609 - 0.09463640406076021im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891])], 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), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.005926018262777237 + 0.02086354664866743im 0.01905719227086768 - 0.002025068886660559im … 0.002964912563946776 - 0.006247764504585791im -0.019439731760906787 + 0.0008149302885942875im; 0.033267047998730315 + 0.010808375555386215im -0.0014096962448411337 - 0.034687920976304944im … -0.04610181945114228 - 0.06476021685954533im -0.04177555165803944 + 0.025542647299631266im; … ; -0.0036810019375921633 + 0.01872177863520616im -0.06630026836911315 - 0.052022911161461655im … 0.04562189792287545 - 0.007268853345234064im -0.009180753578910524 + 0.015015834428305378im; -0.012762265822995965 + 0.0012976409391925589im -0.07287467054587692 + 0.014012498770330159im … 0.0014025392194211127 + 0.008894649219480579im 0.003714649563157117 + 0.024664316334679477im;;; -0.02414364864788482 + 0.10197096855535609im 0.02130498722304619 + 0.05462376883460464im … -0.04508251428204451 - 0.02955131638972832im -0.04695177309707872 + 0.034985569890628794im; -0.014039319508348233 - 0.051928159477621035im -0.040290422116271714 - 0.0028615572310707223im … -0.0918246766359097 - 0.0001932964975966643im -0.009978336673827592 + 0.03239771984214924im; … ; 0.037451940017689325 + 0.026289418803516512im -0.11402696352755749 + 0.028818861641656077im … -0.053180652959722366 + 0.10117889298476347im 0.04361223090815765 + 0.15924251859054336im; -0.05016905954224528 + 0.03562067477947877im -0.06861822055737707 + 0.1401495560603707im … 0.02241468353194778 + 0.08653255994056722im 0.04143791186993205 + 0.03741559530947525im;;; 0.05397271392269917 + 0.13799207150407194im 0.023189703087944123 + 0.024978567291370418im … -0.08192815789219055 + 0.026787395178970115im -0.05102881380062384 + 0.13921570452443538im; -0.0714617540998448 - 0.01724094301289696im -0.0907855036473017 + 0.0649586751254762im … -0.016140330757316475 + 0.0157752571182177im -0.009144327046101089 - 0.030085997564016472im; … ; -0.09589071358379744 + 0.04394818061752348im -0.07979143825643148 + 0.1641035742558256im … 0.033681418538323814 + 0.10940092666338262im 0.046824674148471856 + 0.03658551640053822im; -0.08896774608688576 + 0.22383326992811237im 0.07243043623319814 + 0.1966344566626435im … 0.009083552789490322 + 0.010139664060723225im -0.09003196477146508 + 0.05366523786725027im;;; … ;;; 0.05990792277509139 - 0.039761761834711425im -0.0045258799989433204 - 0.10670834754022909im … 0.039149661269116745 + 0.003517639424355845im 0.03420371543622238 + 0.019427526419094773im; 0.023968068671211387 - 0.03251166010585468im -0.05023846191385893 - 0.04144682092320966im … -0.005750732908726561 + 0.01714821039544723im 0.038067870112935054 + 0.03210613704431965im; … ; -0.14552032049075092 - 0.09819321572468571im -0.09123264073550037 + 0.020811250492036373im … 0.1065622986724207 - 0.16190568636290975im -0.04799767336215437 - 0.21120468741830792im; -0.01750011666322513 + 0.014496081984969697im 0.032272313567282385 - 0.02406463619796814im … 0.009106737490624947 - 0.054596365950840955im -0.04918108773482057 - 0.029479985667575467im;;; -0.004065415050937233 - 0.09933892787046282im -0.08388752520708795 - 0.059044869226504024im … 0.04578142861533573 + 0.007001077378588606im 0.07836921895801587 - 0.04761589379984321im; 0.02859607725849761 + 0.012626733530999055im 0.020139896103641898 + 0.011770885548201im … 0.012919811055854562 + 0.06655497654906069im 0.06457458997324213 + 0.04486624330605369im; … ; -0.013562989059521906 - 0.0029096286389571173im 0.025126670286440524 - 0.03419055419569565im … -0.037058778863064475 - 0.10133613923483041im -0.06651783538670375 - 0.029370887279052883im; 0.09214493752386879 - 0.1342353729777348im -0.022867285089209405 - 0.16522621015614858im … 0.03735856602446672 + 0.03379253718782499im 0.10001983577340962 - 0.0020272672069132844im;;; 0.004012290234067359 + 0.012176055222328674im 0.02946295862838509 + 0.0025131480632968016im … 0.016274172579735104 + 0.013548034211942922im 0.025499965632161534 + 0.021126958146972456im; 0.0880346893800908 + 0.011900672051395868im 0.06790039317829477 - 0.0564013088030286im … 0.054759739394761794 + 0.032793424995927106im 0.046923828034752674 + 0.016408067321084373im; … ; 0.03062998219742683 - 0.07597326073134196im -0.02161607210001694 - 0.11738045447920735im … 0.029431763343424417 + 0.03308953138096481im 0.05514013319919828 - 0.008228871945476196im; -0.028221186852786947 - 0.10607918541217626im -0.09918122427639006 - 0.07243150204716298im … 0.0621964152449542 + 0.0007650628354122432im 0.071159141693609 - 0.09463640406076021im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891])], 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), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.03876707908042239 + 0.06714655062833208im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 6.990521527121634e-18 + 4.035979485459552e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.005926018262777237 + 0.02086354664866743im 0.01905719227086768 - 0.002025068886660559im … 0.002964912563946776 - 0.006247764504585791im -0.019439731760906787 + 0.0008149302885942875im; 0.033267047998730315 + 0.010808375555386215im -0.0014096962448411337 - 0.034687920976304944im … -0.04610181945114228 - 0.06476021685954533im -0.04177555165803944 + 0.025542647299631266im; … ; -0.0036810019375921633 + 0.01872177863520616im -0.06630026836911315 - 0.052022911161461655im … 0.04562189792287545 - 0.007268853345234064im -0.009180753578910524 + 0.015015834428305378im; -0.012762265822995965 + 0.0012976409391925589im -0.07287467054587692 + 0.014012498770330159im … 0.0014025392194211127 + 0.008894649219480579im 0.003714649563157117 + 0.024664316334679477im;;; -0.02414364864788482 + 0.10197096855535609im 0.02130498722304619 + 0.05462376883460464im … -0.04508251428204451 - 0.02955131638972832im -0.04695177309707872 + 0.034985569890628794im; -0.014039319508348233 - 0.051928159477621035im -0.040290422116271714 - 0.0028615572310707223im … -0.0918246766359097 - 0.0001932964975966643im -0.009978336673827592 + 0.03239771984214924im; … ; 0.037451940017689325 + 0.026289418803516512im -0.11402696352755749 + 0.028818861641656077im … -0.053180652959722366 + 0.10117889298476347im 0.04361223090815765 + 0.15924251859054336im; -0.05016905954224528 + 0.03562067477947877im -0.06861822055737707 + 0.1401495560603707im … 0.02241468353194778 + 0.08653255994056722im 0.04143791186993205 + 0.03741559530947525im;;; 0.05397271392269917 + 0.13799207150407194im 0.023189703087944123 + 0.024978567291370418im … -0.08192815789219055 + 0.026787395178970115im -0.05102881380062384 + 0.13921570452443538im; -0.0714617540998448 - 0.01724094301289696im -0.0907855036473017 + 0.0649586751254762im … -0.016140330757316475 + 0.0157752571182177im -0.009144327046101089 - 0.030085997564016472im; … ; -0.09589071358379744 + 0.04394818061752348im -0.07979143825643148 + 0.1641035742558256im … 0.033681418538323814 + 0.10940092666338262im 0.046824674148471856 + 0.03658551640053822im; -0.08896774608688576 + 0.22383326992811237im 0.07243043623319814 + 0.1966344566626435im … 0.009083552789490322 + 0.010139664060723225im -0.09003196477146508 + 0.05366523786725027im;;; … ;;; 0.05990792277509139 - 0.039761761834711425im -0.0045258799989433204 - 0.10670834754022909im … 0.039149661269116745 + 0.003517639424355845im 0.03420371543622238 + 0.019427526419094773im; 0.023968068671211387 - 0.03251166010585468im -0.05023846191385893 - 0.04144682092320966im … -0.005750732908726561 + 0.01714821039544723im 0.038067870112935054 + 0.03210613704431965im; … ; -0.14552032049075092 - 0.09819321572468571im -0.09123264073550037 + 0.020811250492036373im … 0.1065622986724207 - 0.16190568636290975im -0.04799767336215437 - 0.21120468741830792im; -0.01750011666322513 + 0.014496081984969697im 0.032272313567282385 - 0.02406463619796814im … 0.009106737490624947 - 0.054596365950840955im -0.04918108773482057 - 0.029479985667575467im;;; -0.004065415050937233 - 0.09933892787046282im -0.08388752520708795 - 0.059044869226504024im … 0.04578142861533573 + 0.007001077378588606im 0.07836921895801587 - 0.04761589379984321im; 0.02859607725849761 + 0.012626733530999055im 0.020139896103641898 + 0.011770885548201im … 0.012919811055854562 + 0.06655497654906069im 0.06457458997324213 + 0.04486624330605369im; … ; -0.013562989059521906 - 0.0029096286389571173im 0.025126670286440524 - 0.03419055419569565im … -0.037058778863064475 - 0.10133613923483041im -0.06651783538670375 - 0.029370887279052883im; 0.09214493752386879 - 0.1342353729777348im -0.022867285089209405 - 0.16522621015614858im … 0.03735856602446672 + 0.03379253718782499im 0.10001983577340962 - 0.0020272672069132844im;;; 0.004012290234067359 + 0.012176055222328674im 0.02946295862838509 + 0.0025131480632968016im … 0.016274172579735104 + 0.013548034211942922im 0.025499965632161534 + 0.021126958146972456im; 0.0880346893800908 + 0.011900672051395868im 0.06790039317829477 - 0.0564013088030286im … 0.054759739394761794 + 0.032793424995927106im 0.046923828034752674 + 0.016408067321084373im; … ; 0.03062998219742683 - 0.07597326073134196im -0.02161607210001694 - 0.11738045447920735im … 0.029431763343424417 + 0.03308953138096481im 0.05514013319919828 - 0.008228871945476196im; -0.028221186852786947 - 0.10607918541217626im -0.09918122427639006 - 0.07243150204716298im … 0.0621964152449542 + 0.0007650628354122432im 0.071159141693609 - 0.09463640406076021im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891])], 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), [-12.247569668728133 -11.100308396743083 … -8.289845772413026 -11.100308396743143; -11.100308396743083 -9.130057825948356 … -9.130057795897063 -11.100308356760106; … ; -8.289845772413026 -9.130057795897063 … -4.149589921644202 -6.287956198200021; -11.100308396743142 -11.100308356760108 … -6.287956198200022 -9.111848223577905;;; -11.100308396743085 -9.130057825948354 … -9.130057795897065 -11.100308356760108; -9.130057825948356 -6.9031594819828666 … -9.130057827298037 -10.053883826552672; … ; -9.130057795897063 -9.130057827298037 … -5.294353669215216 -7.547399206522261; -11.100308356760106 -10.053883826552672 … -7.547399206522262 -10.053883826552777;;; -8.289845772413322 -6.307621931517502 … -8.289845781012279 -9.111848193526574; -6.307621931517504 -4.516655665816707 … -7.547399237612093 -7.547399206522494; … ; -8.289845781012277 -7.547399237612092 … -5.768969083582008 -7.547399237612164; -9.111848193526574 -7.547399206522494 … -7.547399237612165 -9.111848224927812;;; … ;;; -5.301031718250642 -6.307621955789711 … -2.5497035732770335 -3.849582179388784; -6.307621955789711 -6.903159495209695 … -3.329060698547271 -4.878419358631536; … ; -2.549703573277033 -3.3290606985472713 … -1.2567984709033417 -1.814194746042038; -3.8495821793887846 -4.878419358631538 … -1.8141947460420382 -2.7147673353236343;;; -8.289845772413027 -9.130057795897063 … -4.149589921644203 -6.287956198200021; -9.130057795897065 -9.130057827298035 … -5.294353669215215 -7.54739920652226; … ; -4.149589921644203 -5.294353669215216 … -1.9094492399162848 -2.8946123678532656; -6.287956198200021 -7.54739920652226 … -2.8946123678532656 -4.48554275937292;;; -11.100308396743143 -11.100308356760108 … -6.287956198200023 -9.111848223577903; -11.100308356760106 -10.053883826552672 … -7.547399206522263 -10.053883826552777; … ; -6.28795619820002 -7.547399206522263 … -2.8946123678532656 -4.485542759372919; -9.111848223577905 -10.053883826552777 … -4.48554275937292 -6.871104500135891]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501244 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474503im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [0.005926018262777237 + 0.02086354664866743im 0.01905719227086768 - 0.002025068886660559im … 0.002964912563946776 - 0.006247764504585791im -0.019439731760906787 + 0.0008149302885942875im; 0.033267047998730315 + 0.010808375555386215im -0.0014096962448411337 - 0.034687920976304944im … -0.04610181945114228 - 0.06476021685954533im -0.04177555165803944 + 0.025542647299631266im; … ; -0.0036810019375921633 + 0.01872177863520616im -0.06630026836911315 - 0.052022911161461655im … 0.04562189792287545 - 0.007268853345234064im -0.009180753578910524 + 0.015015834428305378im; -0.012762265822995965 + 0.0012976409391925589im -0.07287467054587692 + 0.014012498770330159im … 0.0014025392194211127 + 0.008894649219480579im 0.003714649563157117 + 0.024664316334679477im;;; -0.02414364864788482 + 0.10197096855535609im 0.02130498722304619 + 0.05462376883460464im … -0.04508251428204451 - 0.02955131638972832im -0.04695177309707872 + 0.034985569890628794im; -0.014039319508348233 - 0.051928159477621035im -0.040290422116271714 - 0.0028615572310707223im … -0.0918246766359097 - 0.0001932964975966643im -0.009978336673827592 + 0.03239771984214924im; … ; 0.037451940017689325 + 0.026289418803516512im -0.11402696352755749 + 0.028818861641656077im … -0.053180652959722366 + 0.10117889298476347im 0.04361223090815765 + 0.15924251859054336im; -0.05016905954224528 + 0.03562067477947877im -0.06861822055737707 + 0.1401495560603707im … 0.02241468353194778 + 0.08653255994056722im 0.04143791186993205 + 0.03741559530947525im;;; 0.05397271392269917 + 0.13799207150407194im 0.023189703087944123 + 0.024978567291370418im … -0.08192815789219055 + 0.026787395178970115im -0.05102881380062384 + 0.13921570452443538im; -0.0714617540998448 - 0.01724094301289696im -0.0907855036473017 + 0.0649586751254762im … -0.016140330757316475 + 0.0157752571182177im -0.009144327046101089 - 0.030085997564016472im; … ; -0.09589071358379744 + 0.04394818061752348im -0.07979143825643148 + 0.1641035742558256im … 0.033681418538323814 + 0.10940092666338262im 0.046824674148471856 + 0.03658551640053822im; -0.08896774608688576 + 0.22383326992811237im 0.07243043623319814 + 0.1966344566626435im … 0.009083552789490322 + 0.010139664060723225im -0.09003196477146508 + 0.05366523786725027im;;; … ;;; 0.05990792277509139 - 0.039761761834711425im -0.0045258799989433204 - 0.10670834754022909im … 0.039149661269116745 + 0.003517639424355845im 0.03420371543622238 + 0.019427526419094773im; 0.023968068671211387 - 0.03251166010585468im -0.05023846191385893 - 0.04144682092320966im … -0.005750732908726561 + 0.01714821039544723im 0.038067870112935054 + 0.03210613704431965im; … ; -0.14552032049075092 - 0.09819321572468571im -0.09123264073550037 + 0.020811250492036373im … 0.1065622986724207 - 0.16190568636290975im -0.04799767336215437 - 0.21120468741830792im; -0.01750011666322513 + 0.014496081984969697im 0.032272313567282385 - 0.02406463619796814im … 0.009106737490624947 - 0.054596365950840955im -0.04918108773482057 - 0.029479985667575467im;;; -0.004065415050937233 - 0.09933892787046282im -0.08388752520708795 - 0.059044869226504024im … 0.04578142861533573 + 0.007001077378588606im 0.07836921895801587 - 0.04761589379984321im; 0.02859607725849761 + 0.012626733530999055im 0.020139896103641898 + 0.011770885548201im … 0.012919811055854562 + 0.06655497654906069im 0.06457458997324213 + 0.04486624330605369im; … ; -0.013562989059521906 - 0.0029096286389571173im 0.025126670286440524 - 0.03419055419569565im … -0.037058778863064475 - 0.10133613923483041im -0.06651783538670375 - 0.029370887279052883im; 0.09214493752386879 - 0.1342353729777348im -0.022867285089209405 - 0.16522621015614858im … 0.03735856602446672 + 0.03379253718782499im 0.10001983577340962 - 0.0020272672069132844im;;; 0.004012290234067359 + 0.012176055222328674im 0.02946295862838509 + 0.0025131480632968016im … 0.016274172579735104 + 0.013548034211942922im 0.025499965632161534 + 0.021126958146972456im; 0.0880346893800908 + 0.011900672051395868im 0.06790039317829477 - 0.0564013088030286im … 0.054759739394761794 + 0.032793424995927106im 0.046923828034752674 + 0.016408067321084373im; … ; 0.03062998219742683 - 0.07597326073134196im -0.02161607210001694 - 0.11738045447920735im … 0.029431763343424417 + 0.03308953138096481im 0.05514013319919828 - 0.008228871945476196im; -0.028221186852786947 - 0.10607918541217626im -0.09918122427639006 - 0.07243150204716298im … 0.0621964152449542 + 0.0007650628354122432im 0.071159141693609 - 0.09463640406076021im],)])]), 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 = [7.589784543889972e-5 0.001126271272813899 … 0.00669703754998943 0.0011262712728139124; 0.001126271272813899 0.005274334457290621 … 0.005274334457290665 0.0011262712728139124; … ; 0.006697037549989423 0.0052743344572906544 … 0.023244754190927735 0.012258986825128609; 0.001126271272813909 0.001126271272813909 … 0.012258986825128614 0.0037700086298315372;;; 0.0011262712728139 0.005274334457290634 … 0.00527433445729067 0.001126271272813908; 0.005274334457290632 0.014620065304575113 … 0.005274334457290672 0.0025880808748021296; … ; 0.005274334457290665 0.005274334457290654 … 0.018107686646008838 0.008922003044640161; 0.0011262712728139063 0.002588080874802122 … 0.008922003044640168 0.0025880808748021374;;; 0.006697037549989395 0.016412109101452764 … 0.0066970375499894284 0.0037700086298315203; 0.01641210910145276 0.03127783931574019 … 0.008922003044640149 0.008922003044640123; … ; 0.00669703754998942 0.008922003044640138 … 0.01647675635931391 0.00892200304464016; 0.003770008629831521 0.008922003044640118 … 0.00892200304464017 0.0037700086298315338;;; … ;;; 0.019853839853256137 0.016412109101452774 … 0.037156673635550495 0.027190800686444867; 0.01641210910145277 0.014620065304575124 … 0.03230127212630444 0.022322100931565916; … ; 0.037156673635550495 0.03230127212630444 … 0.046296980701360804 0.04263658273134027; 0.027190800686444867 0.02232210093156591 … 0.04263658273134028 0.03477222914188126;;; 0.0066970375499894015 0.005274334457290635 … 0.023244754190927714 0.01225898682512858; 0.005274334457290636 0.0052743344572906345 … 0.018107686646008814 0.00892200304464013; … ; 0.02324475419092771 0.018107686646008807 … 0.040371110335480236 0.03149160381127662; 0.012258986825128581 0.008922003044640128 … 0.03149160381127663 0.02004716343261951;;; 0.001126271272813901 0.0011262712728138963 … 0.0122589868251286 0.003770008629831526; 0.001126271272813898 0.002588080874802113 … 0.008922003044640157 0.0025880808748021305; … ; 0.012258986825128595 0.00892200304464014 … 0.03149160381127663 0.020047163432619516; 0.0037700086298315246 0.002588080874802125 … 0.02004716343261952 0.008952603496671636;;;;], eigenvalues = [[-0.1783683565391097, 0.26249194499202605, 0.26249194499202655, 0.2624919449920266, 0.35469214816802214, 0.3546921481680225, 0.354692148171453], [-0.12755037617887602, 0.06475320594709223, 0.22545166517465912, 0.2254516651746593, 0.3219776496116301, 0.38922276908502035, 0.38922276908502074], [-0.10818729216475823, 0.07755003473497428, 0.17278328011502772, 0.17278328011502786, 0.28435185361952653, 0.33054764843264867, 0.5267232426393766], [-0.05777325374387371, 0.012724782205985396, 0.09766073750118467, 0.18417825333009163, 0.3152284179596155, 0.4720312443895376, 0.49791351919104065]], 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 = 0.27342189930577654, n_iter = 10, ψ = Matrix{ComplexF64}[[0.41237358707679617 + 0.8553664196761175im 1.0567967809385958e-13 - 6.28101079476122e-14im … 1.6104913283050373e-13 + 3.696639722355422e-13im 3.064256634038968e-7 - 3.527558557212196e-7im; 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