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#779"{DFTK.var"#anderson#778#780"{Base.Pairs{Symbol, Int64, Tuple{Symbol}, @NamedTuple{m::Int64}}}}) (generic function with 1 method)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.10863402648960857 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972])], 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), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … -0.05030254922547522 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.10863402648960857 + 0.0im … -0.0 + 0.08075097926136235im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.14590894423989453 + 0.0im … 0.05030254922547522 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.028568146834492887 + 0.032647372275224046im -0.00527512363601152 + 0.025037271796545926im … -0.03317047196449177 - 0.027301833694286664im -0.02660799061501995 - 0.049741332374804555im; 0.030870210511981314 + 0.027410804792055155im 0.029740438034421373 - 0.028070032567106565im … -0.03324374674936215 - 0.04402151454181675im -0.039799246556310154 - 0.001044634235030057im; … ; 0.009858638791357512 + 0.01033105954005313im -0.018356062522534945 + 0.03665869239062011im … -0.037879607560147965 - 0.01201976481786971im 0.027060993184814384 + 0.04369872542800862im; -0.021574677334344875 + 0.059538895141692194im 0.008327474207049126 + 0.07040413486839786im … -0.07423600888840043 - 0.00021887591933565003im 0.013712476904934861 + 0.016592008301226153im;;; 0.018998006854791902 + 0.00030876735475132006im -0.01802305113877557 + 0.0035438993810536813im … -0.04142773081348111 - 0.06347910801573896im -0.053893236151076135 - 0.035586757367027246im; 0.05111107287040734 - 0.052856896215115495im -0.0824105392789414 - 0.03885733149880682im … -0.041301123446811486 - 0.006518749836126167im -0.009864078308191634 - 0.00010252562481196867im; … ; 0.05957675197279019 + 0.034493057241082044im 0.06864189288638137 + 0.018215821693815134im … -0.018449431610221025 - 0.04909754558309671im 0.014023953771732982 + 0.0029983230966945593im; 0.07117923271697396 + 0.03176712308792097im 0.05029498466206432 - 0.020202176555243402im … -0.02959011025106624 - 0.02546279970464433im 0.03761136851421483 - 0.018793849245058156im;;; 0.033671974272278846 - 0.0553239021951816im 0.007420633979594193 + 0.02724469255979707im … 0.012323078793758041 - 0.05858658039443514im 0.01028742151853694 - 0.07782741220217551im; -0.0585216927438678 - 0.09969239709421338im -0.055381113391506614 + 0.06527085593137845im … 0.023351054508441292 - 0.06560098770876098im 0.009065771737204117 - 0.10297947013604006im; … ; 0.09464058925867325 - 0.04336867487089827im 0.047869803429020266 - 0.05434730242887586im … -0.02342251431435026 - 0.03037662482600421im 0.05925549120204409 - 0.003752946946975308im; 0.05374489622413259 - 0.07731409562618302im 0.013253611834406973 - 0.008301842302270594im … 0.011111344058280823 - 0.030309713936176354im 0.06623394470671493 - 0.06904402168259505im;;; … ;;; 0.07086527073547286 - 0.0075164804886709916im 0.06940401129600898 + 0.03627257784616488im … 0.12666455685436828 - 0.03277085961852001im 0.10072712938829224 - 0.0325958197395637im; 0.09148431907540447 + 0.012561847273623632im 0.08805051587366587 - 0.01035914057465524im … 0.04453077282352522 - 0.015639935981143882im 0.06912984320918833 - 0.0021426687241549794im; … ; 0.03239012650626916 + 0.0038332083050064414im -0.010652148109077188 + 0.029685200947355536im … 0.04437524954351316 + 0.17335408085447548im 0.10041400585034695 + 0.03763657913460634im; 0.05842086162029055 - 0.0023369745345429536im 0.021040354835485962 + 0.04674088423001141im … 0.1720783574317996 + 0.05874770534955079im 0.10588660561595606 - 0.02232832981508276im;;; 0.10524509821810597 + 0.006228416313523971im 0.09044272477020807 + 0.003346529698135566im … 0.011329396623626245 - 0.020153198613815915im 0.0819541096169543 + 0.04114444772119159im; 0.13236783886447978 - 0.023720645494596522im 0.09369007886402156 - 0.04652720441037303im … 0.06131256087045959 + 0.02593808240755852im 0.1182219567661175 + 0.003547855417500384im; … ; -0.015828115043500506 + 0.07126726135309742im 0.016102573621573954 + 0.06320954588926855im … 0.09932482585062087 + 0.03754959282889368im -0.0393582782979623 - 0.002548164584964158im; 0.050382202142551735 + 0.04847012339199431im 0.050329794569722155 + 0.046626877726621045im … 0.04842521143440322 - 0.06618042149138847im 0.000904210411561357 + 0.03593189806752562im;;; 0.035060300035900806 - 0.023642778592065615im 0.018291676212189693 + 0.00018595898291209954im … -0.010402755323426615 + 0.009082269843079398im 0.07957374613063103 - 0.01846186332988036im; 0.04729039612069058 - 0.02109902572820671im 0.045960858305937304 - 0.023061049276096555im … 0.052697637447076714 - 0.034965018744923505im 0.04692953080795212 - 0.04787133982590165im; … ; 0.035855459797608596 + 0.07789143062158627im 0.008980367098917655 + 0.008804399627634466im … -0.03887250669622805 - 0.030333117436537403im -0.050912880452050994 + 0.10541027710934744im; 0.011989861550581078 + 0.0171769090918594im -0.004351735866845261 + 0.03890361122791761im … -0.08447269207112454 - 0.01781304729498564im 0.01242123544526845 + 0.09579715135921153im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480333, 14.560189056480338, 9.498492431695329, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.1697292679710574 + 0.0im … -0.009426647060181403 - 0.016327431653253982im 0.009426647060181401 + 0.01632743165325398im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.052421044862493965 + 0.030265304362562334im 0.05242104486249396 - 0.030265304362562327im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232768 + 0.06457298654187171im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436673 - 0.01701506266308801im 0.05894190605287333 - 0.03403012532617602im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480333, 14.560189056480338, 9.498492431695329, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.1697292679710574 + 0.0im … -0.009426647060181403 - 0.016327431653253982im 0.009426647060181401 + 0.01632743165325398im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.052421044862493965 + 0.030265304362562334im 0.05242104486249396 - 0.030265304362562327im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232768 + 0.06457298654187171im 0.007456246232465533 + 0.012914597308374338im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436673 - 0.01701506266308801im 0.05894190605287333 - 0.03403012532617602im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.028568146834492887 + 0.032647372275224046im -0.00527512363601152 + 0.025037271796545926im … -0.03317047196449177 - 0.027301833694286664im -0.02660799061501995 - 0.049741332374804555im; 0.030870210511981314 + 0.027410804792055155im 0.029740438034421373 - 0.028070032567106565im … -0.03324374674936215 - 0.04402151454181675im -0.039799246556310154 - 0.001044634235030057im; … ; 0.009858638791357512 + 0.01033105954005313im -0.018356062522534945 + 0.03665869239062011im … -0.037879607560147965 - 0.01201976481786971im 0.027060993184814384 + 0.04369872542800862im; -0.021574677334344875 + 0.059538895141692194im 0.008327474207049126 + 0.07040413486839786im … -0.07423600888840043 - 0.00021887591933565003im 0.013712476904934861 + 0.016592008301226153im;;; 0.018998006854791902 + 0.00030876735475132006im -0.01802305113877557 + 0.0035438993810536813im … -0.04142773081348111 - 0.06347910801573896im -0.053893236151076135 - 0.035586757367027246im; 0.05111107287040734 - 0.052856896215115495im -0.0824105392789414 - 0.03885733149880682im … -0.041301123446811486 - 0.006518749836126167im -0.009864078308191634 - 0.00010252562481196867im; … ; 0.05957675197279019 + 0.034493057241082044im 0.06864189288638137 + 0.018215821693815134im … -0.018449431610221025 - 0.04909754558309671im 0.014023953771732982 + 0.0029983230966945593im; 0.07117923271697396 + 0.03176712308792097im 0.05029498466206432 - 0.020202176555243402im … -0.02959011025106624 - 0.02546279970464433im 0.03761136851421483 - 0.018793849245058156im;;; 0.033671974272278846 - 0.0553239021951816im 0.007420633979594193 + 0.02724469255979707im … 0.012323078793758041 - 0.05858658039443514im 0.01028742151853694 - 0.07782741220217551im; -0.0585216927438678 - 0.09969239709421338im -0.055381113391506614 + 0.06527085593137845im … 0.023351054508441292 - 0.06560098770876098im 0.009065771737204117 - 0.10297947013604006im; … ; 0.09464058925867325 - 0.04336867487089827im 0.047869803429020266 - 0.05434730242887586im … -0.02342251431435026 - 0.03037662482600421im 0.05925549120204409 - 0.003752946946975308im; 0.05374489622413259 - 0.07731409562618302im 0.013253611834406973 - 0.008301842302270594im … 0.011111344058280823 - 0.030309713936176354im 0.06623394470671493 - 0.06904402168259505im;;; … ;;; 0.07086527073547286 - 0.0075164804886709916im 0.06940401129600898 + 0.03627257784616488im … 0.12666455685436828 - 0.03277085961852001im 0.10072712938829224 - 0.0325958197395637im; 0.09148431907540447 + 0.012561847273623632im 0.08805051587366587 - 0.01035914057465524im … 0.04453077282352522 - 0.015639935981143882im 0.06912984320918833 - 0.0021426687241549794im; … ; 0.03239012650626916 + 0.0038332083050064414im -0.010652148109077188 + 0.029685200947355536im … 0.04437524954351316 + 0.17335408085447548im 0.10041400585034695 + 0.03763657913460634im; 0.05842086162029055 - 0.0023369745345429536im 0.021040354835485962 + 0.04674088423001141im … 0.1720783574317996 + 0.05874770534955079im 0.10588660561595606 - 0.02232832981508276im;;; 0.10524509821810597 + 0.006228416313523971im 0.09044272477020807 + 0.003346529698135566im … 0.011329396623626245 - 0.020153198613815915im 0.0819541096169543 + 0.04114444772119159im; 0.13236783886447978 - 0.023720645494596522im 0.09369007886402156 - 0.04652720441037303im … 0.06131256087045959 + 0.02593808240755852im 0.1182219567661175 + 0.003547855417500384im; … ; -0.015828115043500506 + 0.07126726135309742im 0.016102573621573954 + 0.06320954588926855im … 0.09932482585062087 + 0.03754959282889368im -0.0393582782979623 - 0.002548164584964158im; 0.050382202142551735 + 0.04847012339199431im 0.050329794569722155 + 0.046626877726621045im … 0.04842521143440322 - 0.06618042149138847im 0.000904210411561357 + 0.03593189806752562im;;; 0.035060300035900806 - 0.023642778592065615im 0.018291676212189693 + 0.00018595898291209954im … -0.010402755323426615 + 0.009082269843079398im 0.07957374613063103 - 0.01846186332988036im; 0.04729039612069058 - 0.02109902572820671im 0.045960858305937304 - 0.023061049276096555im … 0.052697637447076714 - 0.034965018744923505im 0.04692953080795212 - 0.04787133982590165im; … ; 0.035855459797608596 + 0.07789143062158627im 0.008980367098917655 + 0.008804399627634466im … -0.03887250669622805 - 0.030333117436537403im -0.050912880452050994 + 0.10541027710934744im; 0.011989861550581078 + 0.0171769090918594im -0.004351735866845261 + 0.03890361122791761im … -0.08447269207112454 - 0.01781304729498564im 0.01242123544526845 + 0.09579715135921153im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870593, 2.8328837076986058, 5.8948977152846, 10.08173319504504, 12.893786875481156, 8.082050577846022, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.1686758360708126 + 0.0im … -0.032495727623724026 - 0.018761417091069828im 5.710372280586092e-19 + 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636915 + 0.0im … -0.03876707908042238 + 0.06714655062833207im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 0.0 - 0.0im; 0.10399921515860865 + 0.0im 0.15351809108742234 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870593, 2.8328837076986058, 5.8948977152846, 10.08173319504504, 12.893786875481156, 8.082050577846022, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.1686758360708126 + 0.0im … -0.032495727623724026 - 0.018761417091069828im 5.710372280586092e-19 + 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636915 + 0.0im … -0.03876707908042238 + 0.06714655062833207im 0.02326024744825342 - 0.04028793037699923im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956733im 0.0 - 0.0im; 0.10399921515860865 + 0.0im 0.15351809108742234 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.028568146834492887 + 0.032647372275224046im -0.00527512363601152 + 0.025037271796545926im … -0.03317047196449177 - 0.027301833694286664im -0.02660799061501995 - 0.049741332374804555im; 0.030870210511981314 + 0.027410804792055155im 0.029740438034421373 - 0.028070032567106565im … -0.03324374674936215 - 0.04402151454181675im -0.039799246556310154 - 0.001044634235030057im; … ; 0.009858638791357512 + 0.01033105954005313im -0.018356062522534945 + 0.03665869239062011im … -0.037879607560147965 - 0.01201976481786971im 0.027060993184814384 + 0.04369872542800862im; -0.021574677334344875 + 0.059538895141692194im 0.008327474207049126 + 0.07040413486839786im … -0.07423600888840043 - 0.00021887591933565003im 0.013712476904934861 + 0.016592008301226153im;;; 0.018998006854791902 + 0.00030876735475132006im -0.01802305113877557 + 0.0035438993810536813im … -0.04142773081348111 - 0.06347910801573896im -0.053893236151076135 - 0.035586757367027246im; 0.05111107287040734 - 0.052856896215115495im -0.0824105392789414 - 0.03885733149880682im … -0.041301123446811486 - 0.006518749836126167im -0.009864078308191634 - 0.00010252562481196867im; … ; 0.05957675197279019 + 0.034493057241082044im 0.06864189288638137 + 0.018215821693815134im … -0.018449431610221025 - 0.04909754558309671im 0.014023953771732982 + 0.0029983230966945593im; 0.07117923271697396 + 0.03176712308792097im 0.05029498466206432 - 0.020202176555243402im … -0.02959011025106624 - 0.02546279970464433im 0.03761136851421483 - 0.018793849245058156im;;; 0.033671974272278846 - 0.0553239021951816im 0.007420633979594193 + 0.02724469255979707im … 0.012323078793758041 - 0.05858658039443514im 0.01028742151853694 - 0.07782741220217551im; -0.0585216927438678 - 0.09969239709421338im -0.055381113391506614 + 0.06527085593137845im … 0.023351054508441292 - 0.06560098770876098im 0.009065771737204117 - 0.10297947013604006im; … ; 0.09464058925867325 - 0.04336867487089827im 0.047869803429020266 - 0.05434730242887586im … -0.02342251431435026 - 0.03037662482600421im 0.05925549120204409 - 0.003752946946975308im; 0.05374489622413259 - 0.07731409562618302im 0.013253611834406973 - 0.008301842302270594im … 0.011111344058280823 - 0.030309713936176354im 0.06623394470671493 - 0.06904402168259505im;;; … ;;; 0.07086527073547286 - 0.0075164804886709916im 0.06940401129600898 + 0.03627257784616488im … 0.12666455685436828 - 0.03277085961852001im 0.10072712938829224 - 0.0325958197395637im; 0.09148431907540447 + 0.012561847273623632im 0.08805051587366587 - 0.01035914057465524im … 0.04453077282352522 - 0.015639935981143882im 0.06912984320918833 - 0.0021426687241549794im; … ; 0.03239012650626916 + 0.0038332083050064414im -0.010652148109077188 + 0.029685200947355536im … 0.04437524954351316 + 0.17335408085447548im 0.10041400585034695 + 0.03763657913460634im; 0.05842086162029055 - 0.0023369745345429536im 0.021040354835485962 + 0.04674088423001141im … 0.1720783574317996 + 0.05874770534955079im 0.10588660561595606 - 0.02232832981508276im;;; 0.10524509821810597 + 0.006228416313523971im 0.09044272477020807 + 0.003346529698135566im … 0.011329396623626245 - 0.020153198613815915im 0.0819541096169543 + 0.04114444772119159im; 0.13236783886447978 - 0.023720645494596522im 0.09369007886402156 - 0.04652720441037303im … 0.06131256087045959 + 0.02593808240755852im 0.1182219567661175 + 0.003547855417500384im; … ; -0.015828115043500506 + 0.07126726135309742im 0.016102573621573954 + 0.06320954588926855im … 0.09932482585062087 + 0.03754959282889368im -0.0393582782979623 - 0.002548164584964158im; 0.050382202142551735 + 0.04847012339199431im 0.050329794569722155 + 0.046626877726621045im … 0.04842521143440322 - 0.06618042149138847im 0.000904210411561357 + 0.03593189806752562im;;; 0.035060300035900806 - 0.023642778592065615im 0.018291676212189693 + 0.00018595898291209954im … -0.010402755323426615 + 0.009082269843079398im 0.07957374613063103 - 0.01846186332988036im; 0.04729039612069058 - 0.02109902572820671im 0.045960858305937304 - 0.023061049276096555im … 0.052697637447076714 - 0.034965018744923505im 0.04692953080795212 - 0.04787133982590165im; … ; 0.035855459797608596 + 0.07789143062158627im 0.008980367098917655 + 0.008804399627634466im … -0.03887250669622805 - 0.030333117436537403im -0.050912880452050994 + 0.10541027710934744im; 0.011989861550581078 + 0.0171769090918594im -0.004351735866845261 + 0.03890361122791761im … -0.08447269207112454 - 0.01781304729498564im 0.01242123544526845 + 0.09579715135921153im],)]), DFTK.DftHamiltonianBlock(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.1655293782964735, 11.72730534878173, 11.164894612694503, 6.72809880578419, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.228178151484434, 10.415013631244872, 13.227067311680987, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.729050954187141]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … 0.0 - 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.01813069317950125 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967748 + 0.0im 0.13861415332258226 + 0.0im … 0.048374574773583326 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972])], DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.1655293782964735, 11.72730534878173, 11.164894612694503, 6.72809880578419, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.228178151484434, 10.415013631244872, 13.227067311680987, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.729050954187141]), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.247569668720255 -11.100308396743511 … -8.289845772413527 -11.100308396743573; -11.100308396743511 -9.130057825949006 … -9.130057795897713 -11.100308356760534; … ; -8.289845772413527 -9.130057795897713 … -4.14958992164364 -6.287956198199979; -11.10030839674357 -11.100308356760536 … -6.28795619819998 -9.111848223578614;;; -11.100308396743513 -9.130057825949006 … -9.130057795897715 -11.100308356760538; -9.130057825949008 -6.903159481983058 … -9.130057827298687 -10.053883826553456; … ; -9.130057795897713 -9.130057827298687 … -5.294353669214976 -7.547399206522602; -11.100308356760534 -10.053883826553456 … -7.547399206522603 -10.053883826553562;;; -8.289845772413825 -6.307621931517546 … -8.28984578101278 -9.111848193527283; -6.307621931517548 -4.51665566581636 … -7.547399237612434 -7.547399206522835; … ; -8.289845781012778 -7.547399237612433 … -5.768969083581919 -7.547399237612505; -9.111848193527281 -7.547399206522834 … -7.547399237612506 -9.111848224928519;;; … ;;; -5.301031718250407 -6.307621955789753 … -2.5497035732762874 -3.8495821793882; -6.307621955789754 -6.903159495209887 … -3.3290606985466455 -4.87841935863122; … ; -2.5497035732762865 -3.329060698546646 … -1.2567984709027789 -1.8141947460413117; -3.849582179388199 -4.878419358631222 … -1.8141947460413115 -2.714767335322871;;; -8.289845772413528 -9.130057795897713 … -4.149589921643641 -6.2879561981999785; -9.130057795897716 -9.130057827298685 … -5.294353669214975 -7.547399206522601; … ; -4.149589921643641 -5.294353669214976 … -1.9094492399155283 -2.8946123678524858; -6.2879561981999785 -7.547399206522602 … -2.8946123678524858 -4.4855427593723824;;; -11.100308396743571 -11.100308356760536 … -6.28795619819998 -9.111848223578612; -11.100308356760534 -10.053883826553456 … -7.547399206522604 -10.05388382655356; … ; -6.2879561981999785 -7.547399206522604 … -2.8946123678524858 -4.4855427593723824; -9.111848223578614 -10.05388382655356 … -4.485542759372383 -6.871104500135972]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … 0.0 - 1.0213144005610526e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.01813069317950125 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792076 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967748 + 0.0im 0.13861415332258226 + 0.0im … 0.048374574773583326 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.028568146834492887 + 0.032647372275224046im -0.00527512363601152 + 0.025037271796545926im … -0.03317047196449177 - 0.027301833694286664im -0.02660799061501995 - 0.049741332374804555im; 0.030870210511981314 + 0.027410804792055155im 0.029740438034421373 - 0.028070032567106565im … -0.03324374674936215 - 0.04402151454181675im -0.039799246556310154 - 0.001044634235030057im; … ; 0.009858638791357512 + 0.01033105954005313im -0.018356062522534945 + 0.03665869239062011im … -0.037879607560147965 - 0.01201976481786971im 0.027060993184814384 + 0.04369872542800862im; -0.021574677334344875 + 0.059538895141692194im 0.008327474207049126 + 0.07040413486839786im … -0.07423600888840043 - 0.00021887591933565003im 0.013712476904934861 + 0.016592008301226153im;;; 0.018998006854791902 + 0.00030876735475132006im -0.01802305113877557 + 0.0035438993810536813im … -0.04142773081348111 - 0.06347910801573896im -0.053893236151076135 - 0.035586757367027246im; 0.05111107287040734 - 0.052856896215115495im -0.0824105392789414 - 0.03885733149880682im … -0.041301123446811486 - 0.006518749836126167im -0.009864078308191634 - 0.00010252562481196867im; … ; 0.05957675197279019 + 0.034493057241082044im 0.06864189288638137 + 0.018215821693815134im … -0.018449431610221025 - 0.04909754558309671im 0.014023953771732982 + 0.0029983230966945593im; 0.07117923271697396 + 0.03176712308792097im 0.05029498466206432 - 0.020202176555243402im … -0.02959011025106624 - 0.02546279970464433im 0.03761136851421483 - 0.018793849245058156im;;; 0.033671974272278846 - 0.0553239021951816im 0.007420633979594193 + 0.02724469255979707im … 0.012323078793758041 - 0.05858658039443514im 0.01028742151853694 - 0.07782741220217551im; -0.0585216927438678 - 0.09969239709421338im -0.055381113391506614 + 0.06527085593137845im … 0.023351054508441292 - 0.06560098770876098im 0.009065771737204117 - 0.10297947013604006im; … ; 0.09464058925867325 - 0.04336867487089827im 0.047869803429020266 - 0.05434730242887586im … -0.02342251431435026 - 0.03037662482600421im 0.05925549120204409 - 0.003752946946975308im; 0.05374489622413259 - 0.07731409562618302im 0.013253611834406973 - 0.008301842302270594im … 0.011111344058280823 - 0.030309713936176354im 0.06623394470671493 - 0.06904402168259505im;;; … ;;; 0.07086527073547286 - 0.0075164804886709916im 0.06940401129600898 + 0.03627257784616488im … 0.12666455685436828 - 0.03277085961852001im 0.10072712938829224 - 0.0325958197395637im; 0.09148431907540447 + 0.012561847273623632im 0.08805051587366587 - 0.01035914057465524im … 0.04453077282352522 - 0.015639935981143882im 0.06912984320918833 - 0.0021426687241549794im; … ; 0.03239012650626916 + 0.0038332083050064414im -0.010652148109077188 + 0.029685200947355536im … 0.04437524954351316 + 0.17335408085447548im 0.10041400585034695 + 0.03763657913460634im; 0.05842086162029055 - 0.0023369745345429536im 0.021040354835485962 + 0.04674088423001141im … 0.1720783574317996 + 0.05874770534955079im 0.10588660561595606 - 0.02232832981508276im;;; 0.10524509821810597 + 0.006228416313523971im 0.09044272477020807 + 0.003346529698135566im … 0.011329396623626245 - 0.020153198613815915im 0.0819541096169543 + 0.04114444772119159im; 0.13236783886447978 - 0.023720645494596522im 0.09369007886402156 - 0.04652720441037303im … 0.06131256087045959 + 0.02593808240755852im 0.1182219567661175 + 0.003547855417500384im; … ; -0.015828115043500506 + 0.07126726135309742im 0.016102573621573954 + 0.06320954588926855im … 0.09932482585062087 + 0.03754959282889368im -0.0393582782979623 - 0.002548164584964158im; 0.050382202142551735 + 0.04847012339199431im 0.050329794569722155 + 0.046626877726621045im … 0.04842521143440322 - 0.06618042149138847im 0.000904210411561357 + 0.03593189806752562im;;; 0.035060300035900806 - 0.023642778592065615im 0.018291676212189693 + 0.00018595898291209954im … -0.010402755323426615 + 0.009082269843079398im 0.07957374613063103 - 0.01846186332988036im; 0.04729039612069058 - 0.02109902572820671im 0.045960858305937304 - 0.023061049276096555im … 0.052697637447076714 - 0.034965018744923505im 0.04692953080795212 - 0.04787133982590165im; … ; 0.035855459797608596 + 0.07789143062158627im 0.008980367098917655 + 0.008804399627634466im … -0.03887250669622805 - 0.030333117436537403im -0.050912880452050994 + 0.10541027710934744im; 0.011989861550581078 + 0.0171769090918594im -0.004351735866845261 + 0.03890361122791761im … -0.08447269207112454 - 0.01781304729498564im 0.01242123544526845 + 0.09579715135921153im],)])]), 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 = [7.5897845409158e-5 0.0011262712728516743 … 0.006697037550125148 0.001126271272851693; 0.0011262712728516676 0.005274334457419619 … 0.005274334457419662 0.0011262712728516725; … ; 0.006697037550125142 0.0052743344574196546 … 0.023244754190969157 0.012258986825245675; 0.0011262712728516793 0.0011262712728516676 … 0.01225898682524568 0.003770008629936327;;; 0.0011262712728516775 0.005274334457419629 … 0.005274334457419669 0.0011262712728516897; 0.005274334457419627 0.014620065304756073 … 0.0052743344574196615 0.002588080874887462; … ; 0.005274334457419662 0.005274334457419646 … 0.01810768664612015 0.008922003044785354; 0.0011262712728516752 0.002588080874887456 … 0.00892200304478536 0.002588080874887477;;; 0.0066970375501251116 0.01641210910161829 … 0.006697037550125146 0.0037700086299363223; 0.01641210910161829 0.03127783931587974 … 0.008922003044785336 0.008922003044785314; … ; 0.0066970375501251385 0.008922003044785328 … 0.01647675635945054 0.00892200304478535; 0.003770008629936308 0.008922003044785309 … 0.008922003044785357 0.003770008629936325;;; … ;;; 0.019853839853377412 0.016412109101618305 … 0.03715667363551987 0.027190800686484676; 0.016412109101618312 0.014620065304756097 … 0.032301272126334046 0.022322100931676525; … ; 0.03715667363551985 0.032301272126334046 … 0.0462969807013351 0.042636582731284525; 0.027190800686484662 0.02232210093167652 … 0.04263658273128454 0.034772229141847175;;; 0.006697037550125117 0.005274334457419629 … 0.02324475419096914 0.012258986825245647; 0.005274334457419635 0.005274334457419626 … 0.018107686646120114 0.00892200304478532; … ; 0.02324475419096913 0.018107686646120107 … 0.040371110335415024 0.031491603811239575; 0.012258986825245635 0.008922003044785316 … 0.031491603811239575 0.020047163432663336;;; 0.0011262712728516778 0.0011262712728516743 … 0.012258986825245672 0.003770008629936328; 0.0011262712728516734 0.0025880808748874515 … 0.008922003044785343 0.0025880808748874637; … ; 0.012258986825245661 0.00892200304478533 … 0.031491603811239596 0.020047163432663353; 0.0037700086299363154 0.0025880808748874593 … 0.020047163432663363 0.008952603496781052;;;;], eigenvalues = [[-0.17836835653891986, 0.2624919449920538, 0.26249194499205386, 0.2624919449920541, 0.3546921481680378, 0.354692148168038, 0.35469214817841893], [-0.12755037617874473, 0.06475320594726006, 0.22545166517467785, 0.22545166517467843, 0.3219776496118126, 0.3892227690851637, 0.38922276908516434], [-0.10818729216463295, 0.07755003473493213, 0.1727832801151323, 0.17278328011513244, 0.2843518536200923, 0.3305476484333089, 0.5267232426404624], [-0.05777325374384932, 0.012724782206022127, 0.09766073750158022, 0.18417825333017077, 0.3152284179601704, 0.47203121832173256, 0.4979135176344248]], 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 = 0.2734218993060732, n_iter = 10, ψ = Matrix{ComplexF64}[[0.047678557730271166 - 0.9483830673100051im 3.8757771488019315e-15 + 5.325831601066647e-13im … 1.2903758809630562e-12 - 5.43857218180768e-12im 2.6008856072336334e-7 - 5.995010883647819e-7im; 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-0.2902028890370642 - 0.2633147969958637im -0.43038043002384124 - 0.4473588069136105im … -0.12349866835376694 - 0.13368016396786028im 2.6889174991732625e-6 + 1.5589510874165572e-6im; … ; 0.0006429405252477466 + 0.013235559862391591im -4.909924203331459e-6 + 0.000253830698553769im … 0.0005167249466321961 - 0.013040245559366505im -0.01972960541586577 + 0.04166309936412161im; -0.04968673888986357 - 0.04508312652443818im 0.0036837207837605826 + 0.0038290424467181667im … -0.09730324717881315 - 0.10533465881812938im 0.15856310246130756 + 0.4437649459509544im]], residual_norms = [[0.0, 7.1251300347917816e-12, 5.667574795579248e-12, 6.931729202406125e-12, 1.6847343202266646e-11, 4.161535033629431e-11, 4.504527790014361e-6], [0.0, 0.0, 7.449489011105743e-12, 6.96921828826033e-12, 1.9783636206216163e-10, 2.065342166734891e-9, 2.5217950288810042e-9], [4.30966255903836e-12, 4.704705927473583e-12, 8.126569052060336e-12, 7.39140149454417e-12, 9.08668729581262e-11, 2.0954351457637186e-9, 1.7502518661955124e-6], [0.0, 0.0, 0.0, 7.29647204361888e-12, 3.7159534992032954e-10, 1.0243438013777914e-5, 5.463584177079447e-6]], n_iter = [3, 3, 2, 3], converged = 1, n_matvec = 99)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21070323093540247, 0.02762438502882511, 0.0023127995198350343, 0.00025775263284404435, 9.78052285762617e-6, 9.547041398569335e-7, 3.31731778212079e-8, 2.2305913180342553e-9, 3.5023778696810776e-10, 6.718015321356242e-11], history_Etot = [-7.905259452244431, -7.91054429028236, -7.910593447284736, -7.910594393157998, -7.910594396439784, -7.9105943964884275, -7.910594396488505, -7.910594396488506, -7.910594396488506, -7.910594396488506], occupation_threshold = 1.0e-6, runtime_ns = 0x000000009cef1b1e)