Achieving DFT convergence
Some systems are tricky to converge. Here are some collected tips and tricks you can try and which may help. Take these as a source of inspiration for what you can try. Your mileage may vary.
Even if modelling an insulator, add a temperature to your
Model. Values up to1e-2atomic units may be sometimes needed. Note, that this can change the physics of your system, so if in doubt perform a second SCF with a lower temperature afterwards, starting from the final density of the first.Increase the history size of the Anderson acceleration by passing a custom
solvertoself_consistent_field, e.g.solver = scf_anderson_solver(; m=15)ScfAndersonDensitySolver(; m_start=1, m=15, maxcond=1.0e6, errorfactor=100000.0)All keyword arguments are passed through to
DFTK.AndersonAcceleration.Try increasing convergence for for the bands in each SCF step by increasing the
ratio_ρdiffparameter of theAdaptiveDiagtolalgorithm. For example:diagtolalg = AdaptiveDiagtol(; ratio_ρdiff=0.05)AdaptiveDiagtol(0.05, nothing, 0.005, 0.03)Increase the number of bands, which are fully converged in each SCF step by tweaking the
AdaptiveBandsalgorithm. For example:nbandsalg = AdaptiveBands(model; temperature_factor_converge=1.1)AdaptiveBands(4, 7, 1.0e-6, 0.01)Try the adaptive damping algorithm by using
DFTK.scf_potential_mixing_adaptiveinstead ofself_consistent_field:DFTK.scf_potential_mixing_adaptive(basis; tol=1e-10)(ham = Hamiltonian(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), HamiltonianBlock[DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [0.0, 0.5624107360872233, 2.249642944348893, 5.061696624785009, 8.998571777395572, 14.06026840218058, 14.06026840218058, 8.998571777395572, 5.061696624785009, 2.249642944348893 … 0.7498809814496308, 2.062172698986485, 4.499285888697785, 8.061220550583531, 12.747976684643724, 11.060744476382055, 6.748928833046679, 3.561934661885747, 1.499761962899262, 0.5624107360872233]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096])], 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), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0, 0, 0], spin = 1, num. G vectors = 749), ComplexF64[0.11162114718647566 + 0.0im 0.17292273765511482 + 0.0im … 0.0 + 0.0im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … -0.05030254922547521 - 0.0im 0.0503025492254752 + 0.0im; … ; 0.08537828309138949 + 0.0im 0.1086340264896086 + 0.0im … -0.0 + 0.08075097926136236im 0.0 + 0.0im; 0.10094779392345996 + 0.0im 0.1459089442398946 + 0.0im … 0.05030254922547521 + 0.0im 0.0503025492254752 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.0011269081646108291 + 0.009220273345895345im -0.028997914731333826 + 0.039380073764147094im … -0.027012501125096892 + 0.06882116730425608im 0.008973494121083937 + 0.03878102852005588im; -0.06043283816830784 + 0.05528819001619173im 0.01581207474170513 + 0.12005545744606741im … -0.006871903207302951 + 0.02977855842374235im -0.03603374248672303 + 0.01045512933045349im; … ; -0.014566323075674495 - 0.0010013301131804988im 0.05207487243463532 + 0.0305626654488663im … 0.02617661446821013 + 0.05191446617053472im 0.02945049065631118 - 0.019007315918002022im; 0.03502425714070898 + 0.024678000689607314im 0.04559431591667146 - 0.036537583924673975im … -0.025446277892611734 + 0.028361332757321583im -0.01723381015696413 + 0.03603588223144187im;;; -0.019751595883531953 + 0.013300569615883946im 0.02861533776067937 + 0.0784175012508875im … -0.00831957646465881 + 0.059163239782573734im 0.00217942915473527 + 0.0036898900059672175im; -0.01885263032444448 + 0.062449123060378676im 0.018619246639012488 + 0.07631223535414852im … -0.05166504441938398 + 0.01632703809948135im -0.06716089831036191 + 0.03075902307058532im; … ; 0.05780403554969364 - 0.005737657530347181im 0.0482894850770295 - 0.0650143081017539im … -0.009475147863703286 - 0.034282930587386046im -0.017539178081517885 - 0.009653274782127269im; 0.0624895165279433 - 0.04727143378342799im -0.018046990056426057 - 0.03520365735614165im … -0.051446401775010725 + 0.0539531174078767im 0.045620049614554604 + 0.03375929209423312im;;; 0.0044645738578381056 + 0.049255996281655404im 0.09663497695975987 + 0.004762637572115355im … -0.00846964872923827 - 0.03906078014709797im -0.0679439931348161 - 0.026892917768192717im; -0.014753758971585873 + 0.03735091173661508im -0.0049589804601433 + 0.03433855289194143im … -0.11400334711045161 + 0.0018107672261873167im -0.06089026315159375 + 0.047548615804950276im; … ; 0.05150686286035739 - 0.08462778931756197im -0.030825784391070716 - 0.05783178693379501im … -0.04138099920266606 + 0.019085478517926902im 0.0448021930404534 + 0.002747385637138555im; -0.032401450829602246 - 0.06470468263723038im 0.011696282384306124 + 0.034704360807293125im … 0.024268859150843414 + 0.03907098891641915im 0.04297714282886621 - 0.07177433315306977im;;; … ;;; -0.03930865643354424 + 0.04383437359880047im 0.12880329391599019 + 0.07293826336068517im … 0.09895275397005353 - 0.13558505796249848im -0.04847264913369842 - 0.13471147056949354im; 0.10813436010617923 + 0.030288701076207115im 0.11571072665641677 - 0.0777919306135369im … -0.03718710487672389 - 0.07614754663875799im -0.0339709618685088 + 0.018877409368428896im; … ; 0.07071108586290865 - 0.04199448546008708im -0.018544054733668193 + 0.007659479780809903im … 0.075125270616159 + 0.15390000568367285im 0.10664886188354449 + 0.03147959192916312im; -0.039957931805312895 - 0.10206126676507625im -0.013655566646704732 + 0.08983410739904353im … 0.18705551142973748 + 0.008464751283640624im 0.09939853446496727 - 0.1375425932243422im;;; 0.1543920560140845 + 0.05373716631740763im 0.18502546311307122 - 0.10873157007255087im … -0.0380647948317186 - 0.022027383555545177im 0.004559043777052393 + 0.08294160441238561im; 0.1523445068435289 - 0.13839532704211127im -0.016609631566728296 - 0.1624889941131391im … -0.017106420772234357 + 0.04671666867726015im 0.12486385660177783 + 0.022109524875075975im; … ; -0.01888322758684948 + 0.01330087142997774im -0.0027119683716091726 + 0.09003369842248096im … 0.04845805050982884 + 0.019314183531635536im -0.03806683603905243 + 0.020270506689077906im; -0.01521676397256962 + 0.07026584488240463im 0.1279542654815091 + 0.09864953657010227im … 0.021729008938401805 - 0.027663923768198165im -0.04292216069007976 - 0.002805725774749669im;;; 0.08900457902542167 - 0.043774258800236505im 0.00027576832543961365 - 0.10642392817566343im … -0.02233132431957147 + 0.06528860858615082im 0.06311048121817928 + 0.04484437465711669im; -0.020863889568447105 - 0.08087358682498619im -0.07812795509963966 + 0.04188608270804104im … 0.025567077174935848 + 0.04850089749700107im 0.06453697992285616 - 0.03777173561595081im; … ; 0.019861048418520048 + 0.031201465007300914im 0.029859460427067566 + 0.06756178005624283im … -0.062403271359345126 + 0.07603957822767424im 0.0013479592988938412 + 0.09401256598110991im; 0.03317774113272997 + 0.04870643362433254im 0.11554443391351261 - 0.013645863182126627im … -0.024941007401014566 + 0.06535019254743363im 0.015351695442914683 + 0.07045791744583162im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [0.062490081787469245, 0.9998413085995079, 3.062014007585993, 6.249008178746925, 10.5608238220823, 12.248056030343973, 7.561299896283778, 3.9993652343980317, 1.5622520446867312, 0.24996032714987704 … 2.7495635986486464, 5.561617279084762, 9.498492431695325, 14.560189056480331, 14.560189056480338, 9.498492431695325, 5.561617279084762, 2.7495635986486464, 1.0623313903869773, 0.49992065429975385]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096])], 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), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0, 0], spin = 1, num. G vectors = 757), ComplexF64[0.11038155824020969 + 0.0im 0.16972926797105742 + 0.0im … -0.009426647060181401 - 0.01632743165325398im 0.0094266470601814 + 0.016327431653253975im; 0.09335704685777356 + 0.0im 0.12740009431942179 + 0.0im … -0.05242104486249396 + 0.030265304362562327im 0.052421044862493944 - 0.03026530436256232im; … ; 0.09232028665365559 + 0.0im 0.12492048143428733 + 0.0im … 0.03728123116232767 + 0.0645729865418717im 0.0074562462324655335 + 0.01291459730837434im; 0.10208144135055229 + 0.0im 0.14872488279907023 + 0.0im … 0.029470953026436666 - 0.01701506266308801im 0.058941906052873326 - 0.03403012532617601im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.0011269081646108291 + 0.009220273345895345im -0.028997914731333826 + 0.039380073764147094im … -0.027012501125096892 + 0.06882116730425608im 0.008973494121083937 + 0.03878102852005588im; -0.06043283816830784 + 0.05528819001619173im 0.01581207474170513 + 0.12005545744606741im … -0.006871903207302951 + 0.02977855842374235im -0.03603374248672303 + 0.01045512933045349im; … ; -0.014566323075674495 - 0.0010013301131804988im 0.05207487243463532 + 0.0305626654488663im … 0.02617661446821013 + 0.05191446617053472im 0.02945049065631118 - 0.019007315918002022im; 0.03502425714070898 + 0.024678000689607314im 0.04559431591667146 - 0.036537583924673975im … -0.025446277892611734 + 0.028361332757321583im -0.01723381015696413 + 0.03603588223144187im;;; -0.019751595883531953 + 0.013300569615883946im 0.02861533776067937 + 0.0784175012508875im … -0.00831957646465881 + 0.059163239782573734im 0.00217942915473527 + 0.0036898900059672175im; -0.01885263032444448 + 0.062449123060378676im 0.018619246639012488 + 0.07631223535414852im … -0.05166504441938398 + 0.01632703809948135im -0.06716089831036191 + 0.03075902307058532im; … ; 0.05780403554969364 - 0.005737657530347181im 0.0482894850770295 - 0.0650143081017539im … -0.009475147863703286 - 0.034282930587386046im -0.017539178081517885 - 0.009653274782127269im; 0.0624895165279433 - 0.04727143378342799im -0.018046990056426057 - 0.03520365735614165im … -0.051446401775010725 + 0.0539531174078767im 0.045620049614554604 + 0.03375929209423312im;;; 0.0044645738578381056 + 0.049255996281655404im 0.09663497695975987 + 0.004762637572115355im … -0.00846964872923827 - 0.03906078014709797im -0.0679439931348161 - 0.026892917768192717im; -0.014753758971585873 + 0.03735091173661508im -0.0049589804601433 + 0.03433855289194143im … -0.11400334711045161 + 0.0018107672261873167im -0.06089026315159375 + 0.047548615804950276im; … ; 0.05150686286035739 - 0.08462778931756197im -0.030825784391070716 - 0.05783178693379501im … -0.04138099920266606 + 0.019085478517926902im 0.0448021930404534 + 0.002747385637138555im; -0.032401450829602246 - 0.06470468263723038im 0.011696282384306124 + 0.034704360807293125im … 0.024268859150843414 + 0.03907098891641915im 0.04297714282886621 - 0.07177433315306977im;;; … ;;; -0.03930865643354424 + 0.04383437359880047im 0.12880329391599019 + 0.07293826336068517im … 0.09895275397005353 - 0.13558505796249848im -0.04847264913369842 - 0.13471147056949354im; 0.10813436010617923 + 0.030288701076207115im 0.11571072665641677 - 0.0777919306135369im … -0.03718710487672389 - 0.07614754663875799im -0.0339709618685088 + 0.018877409368428896im; … ; 0.07071108586290865 - 0.04199448546008708im -0.018544054733668193 + 0.007659479780809903im … 0.075125270616159 + 0.15390000568367285im 0.10664886188354449 + 0.03147959192916312im; -0.039957931805312895 - 0.10206126676507625im -0.013655566646704732 + 0.08983410739904353im … 0.18705551142973748 + 0.008464751283640624im 0.09939853446496727 - 0.1375425932243422im;;; 0.1543920560140845 + 0.05373716631740763im 0.18502546311307122 - 0.10873157007255087im … -0.0380647948317186 - 0.022027383555545177im 0.004559043777052393 + 0.08294160441238561im; 0.1523445068435289 - 0.13839532704211127im -0.016609631566728296 - 0.1624889941131391im … -0.017106420772234357 + 0.04671666867726015im 0.12486385660177783 + 0.022109524875075975im; … ; -0.01888322758684948 + 0.01330087142997774im -0.0027119683716091726 + 0.09003369842248096im … 0.04845805050982884 + 0.019314183531635536im -0.03806683603905243 + 0.020270506689077906im; -0.01521676397256962 + 0.07026584488240463im 0.1279542654815091 + 0.09864953657010227im … 0.021729008938401805 - 0.027663923768198165im -0.04292216069007976 - 0.002805725774749669im;;; 0.08900457902542167 - 0.043774258800236505im 0.00027576832543961365 - 0.10642392817566343im … -0.02233132431957147 + 0.06528860858615082im 0.06311048121817928 + 0.04484437465711669im; -0.020863889568447105 - 0.08087358682498619im -0.07812795509963966 + 0.04188608270804104im … 0.025567077174935848 + 0.04850089749700107im 0.06453697992285616 - 0.03777173561595081im; … ; 0.019861048418520048 + 0.031201465007300914im 0.029859460427067566 + 0.06756178005624283im … -0.062403271359345126 + 0.07603957822767424im 0.0013479592988938412 + 0.09401256598110991im; 0.03317774113272997 + 0.04870643362433254im 0.11554443391351261 - 0.013645863182126627im … -0.024941007401014566 + 0.06535019254743363im 0.015351695442914683 + 0.07045791744583162im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [0.083320109049959, 0.8956911722870592, 2.8328837076986058, 5.894897715284598, 10.081733195045036, 12.893786875481155, 8.082050577846019, 4.395135752385337, 1.8330423990990978, 0.3957705179873052 … 0.8332010904995898, 2.3954531351863206, 5.082526652047498, 8.894421641083122, 13.83113810229319, 9.89426294968263, 5.832407633497128, 2.895373789486075, 1.083161417649467, 0.3957705179873052]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096])], 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), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([ 0.333, 0.333, 0], spin = 1, num. G vectors = 749), ComplexF64[0.10997142862853636 + 0.0im 0.16867583607081263 + 0.0im … -0.032495727623724026 - 0.018761417091069828im -5.710372280586092e-19 - 3.2968849733693577e-19im; 0.09511091805015323 + 0.0im 0.13162182200636918 + 0.0im … -0.038767079080422394 + 0.0671465506283321im 0.023260247448253425 - 0.040287930376999244im; … ; 0.09197726483082143 + 0.0im 0.12410271910068073 + 0.0im … 0.051406644402565774 + 0.029679639983956736im 6.990521527121635e-18 + 4.0359794854595524e-18im; 0.10399921515860865 + 0.0im 0.15351809108742231 + 0.0im … 0.008717893888213726 - 0.015099835149380354im 0.02615368166464116 - 0.04529950544814103im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.0011269081646108291 + 0.009220273345895345im -0.028997914731333826 + 0.039380073764147094im … -0.027012501125096892 + 0.06882116730425608im 0.008973494121083937 + 0.03878102852005588im; -0.06043283816830784 + 0.05528819001619173im 0.01581207474170513 + 0.12005545744606741im … -0.006871903207302951 + 0.02977855842374235im -0.03603374248672303 + 0.01045512933045349im; … ; -0.014566323075674495 - 0.0010013301131804988im 0.05207487243463532 + 0.0305626654488663im … 0.02617661446821013 + 0.05191446617053472im 0.02945049065631118 - 0.019007315918002022im; 0.03502425714070898 + 0.024678000689607314im 0.04559431591667146 - 0.036537583924673975im … -0.025446277892611734 + 0.028361332757321583im -0.01723381015696413 + 0.03603588223144187im;;; -0.019751595883531953 + 0.013300569615883946im 0.02861533776067937 + 0.0784175012508875im … -0.00831957646465881 + 0.059163239782573734im 0.00217942915473527 + 0.0036898900059672175im; -0.01885263032444448 + 0.062449123060378676im 0.018619246639012488 + 0.07631223535414852im … -0.05166504441938398 + 0.01632703809948135im -0.06716089831036191 + 0.03075902307058532im; … ; 0.05780403554969364 - 0.005737657530347181im 0.0482894850770295 - 0.0650143081017539im … -0.009475147863703286 - 0.034282930587386046im -0.017539178081517885 - 0.009653274782127269im; 0.0624895165279433 - 0.04727143378342799im -0.018046990056426057 - 0.03520365735614165im … -0.051446401775010725 + 0.0539531174078767im 0.045620049614554604 + 0.03375929209423312im;;; 0.0044645738578381056 + 0.049255996281655404im 0.09663497695975987 + 0.004762637572115355im … -0.00846964872923827 - 0.03906078014709797im -0.0679439931348161 - 0.026892917768192717im; -0.014753758971585873 + 0.03735091173661508im -0.0049589804601433 + 0.03433855289194143im … -0.11400334711045161 + 0.0018107672261873167im -0.06089026315159375 + 0.047548615804950276im; … ; 0.05150686286035739 - 0.08462778931756197im -0.030825784391070716 - 0.05783178693379501im … -0.04138099920266606 + 0.019085478517926902im 0.0448021930404534 + 0.002747385637138555im; -0.032401450829602246 - 0.06470468263723038im 0.011696282384306124 + 0.034704360807293125im … 0.024268859150843414 + 0.03907098891641915im 0.04297714282886621 - 0.07177433315306977im;;; … ;;; -0.03930865643354424 + 0.04383437359880047im 0.12880329391599019 + 0.07293826336068517im … 0.09895275397005353 - 0.13558505796249848im -0.04847264913369842 - 0.13471147056949354im; 0.10813436010617923 + 0.030288701076207115im 0.11571072665641677 - 0.0777919306135369im … -0.03718710487672389 - 0.07614754663875799im -0.0339709618685088 + 0.018877409368428896im; … ; 0.07071108586290865 - 0.04199448546008708im -0.018544054733668193 + 0.007659479780809903im … 0.075125270616159 + 0.15390000568367285im 0.10664886188354449 + 0.03147959192916312im; -0.039957931805312895 - 0.10206126676507625im -0.013655566646704732 + 0.08983410739904353im … 0.18705551142973748 + 0.008464751283640624im 0.09939853446496727 - 0.1375425932243422im;;; 0.1543920560140845 + 0.05373716631740763im 0.18502546311307122 - 0.10873157007255087im … -0.0380647948317186 - 0.022027383555545177im 0.004559043777052393 + 0.08294160441238561im; 0.1523445068435289 - 0.13839532704211127im -0.016609631566728296 - 0.1624889941131391im … -0.017106420772234357 + 0.04671666867726015im 0.12486385660177783 + 0.022109524875075975im; … ; -0.01888322758684948 + 0.01330087142997774im -0.0027119683716091726 + 0.09003369842248096im … 0.04845805050982884 + 0.019314183531635536im -0.03806683603905243 + 0.020270506689077906im; -0.01521676397256962 + 0.07026584488240463im 0.1279542654815091 + 0.09864953657010227im … 0.021729008938401805 - 0.027663923768198165im -0.04292216069007976 - 0.002805725774749669im;;; 0.08900457902542167 - 0.043774258800236505im 0.00027576832543961365 - 0.10642392817566343im … -0.02233132431957147 + 0.06528860858615082im 0.06311048121817928 + 0.04484437465711669im; -0.020863889568447105 - 0.08087358682498619im -0.07812795509963966 + 0.04188608270804104im … 0.025567077174935848 + 0.04850089749700107im 0.06453697992285616 - 0.03777173561595081im; … ; 0.019861048418520048 + 0.031201465007300914im 0.029859460427067566 + 0.06756178005624283im … -0.062403271359345126 + 0.07603957822767424im 0.0013479592988938412 + 0.09401256598110991im; 0.03317774113272997 + 0.04870643362433254im 0.11554443391351261 - 0.013645863182126627im … -0.024941007401014566 + 0.06535019254743363im 0.015351695442914683 + 0.07045791744583162im],)]), DFTK.DftHamiltonianBlock{PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{StaticArraysCore.SVector{3, Int64}, 3}, Array{StaticArraysCore.SVector{3, Float64}, 3}}, Vector{StaticArraysCore.SVector{3, Int64}}}, Kpoint{Float64, Vector{StaticArraysCore.SVector{3, Int64}}, Vector{Int64}}, DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}, Nothing, Vector{@NamedTuple{ψ_reals::Array{ComplexF64, 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), DFTK.RealFourierOperator[DFTK.FourierMultiplication{Float64, Vector{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [0.16664021809991797, 0.22913029988738726, 1.4164418538493029, 3.728574879985665, 7.165529378296473, 11.727305348781728, 11.164894612694503, 6.728098805784188, 3.4161244710483185, 1.2289716084868951 … 0.41660054524979495, 1.228971608486895, 3.1661641438984414, 6.2281781514844345, 10.415013631244872, 13.22706731168099, 8.415331014045858, 4.7284161885851725, 2.166322835298934, 0.7290509541871413]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.NoopOperator{Float64}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740)), DFTK.RealSpaceMultiplication{Float64, Array{Float64, 3}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096])], 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), [-12.2475696978792 -11.100308387031454 … -8.289845769064645 -11.100308387031484; -11.100308387031454 -9.130057818480065 … -9.130057802434239 -11.100308365266457; … ; -8.289845769064645 -9.130057802434237 … -4.149589911943141 -6.287956204737413; -11.100308387031482 -11.100308365266457 … -6.287956204737414 -9.111848216109605;;; -11.100308387031458 -9.130057818480063 … -9.13005780243424 -11.100308365266457; -9.130057818480063 -6.903159504365516 … -9.130057819837203 -10.053883816985776; … ; -9.13005780243424 -9.130057819837198 … -5.2943536658477575 -7.5473992150353215; -11.100308365266457 -10.053883816985776 … -7.5473992150353215 -10.053883816985827;;; -8.28984576906479 -6.307621938055248 … -8.289845773667704 -9.111848200063758; -6.307621938055245 -4.51665565835368 … -7.547399231889964 -7.547399215035436; … ; -8.289845773667704 -7.547399231889961 … -5.768969098393625 -7.5473992318899965; -9.111848200063758 -7.547399215035435 … -7.547399231889997 -9.111848217466855;;; … ;;; -5.301031708533681 -6.307621951397093 … -2.549703579809284 -3.849582182330462; -6.307621951397093 -6.903159511445366 … -3.3290606941605625 -4.878419351557168; … ; -2.5497035798092837 -3.3290606941605625 … -1.2567984675327402 -1.8141947489892618; -3.8495821823304617 -4.878419351557168 … -1.8141947489892631 -2.7147673368889715;;; -8.289845769064645 -9.130057802434239 … -4.149589911943142 -6.287956204737413; -9.130057802434237 -9.130057819837202 … -5.2943536658477575 -7.5473992150353215; … ; -4.149589911943142 -5.2943536658477575 … -1.909449250015709 -2.8946123644869095; -6.287956204737413 -7.547399215035322 … -2.8946123644869104 -4.485542751909817;;; -11.100308387031486 -11.100308365266457 … -6.287956204737413 -9.111848216109607; -11.100308365266455 -10.053883816985778 … -7.547399215035323 -10.053883816985826; … ; -6.287956204737413 -7.547399215035321 … -2.89461236448691 -4.485542751909817; -9.111848216109607 -10.053883816985826 … -4.485542751909817 -6.871104522518096]), DFTK.NonlocalOperator{Float64, Matrix{ComplexF64}, Matrix{Float64}}(PlaneWaveBasis(model = Model(lda_x+lda_c_pw, spin_polarization = :none), Ecut = 15.0 Ha, kgrid = MonkhorstPack([3, 3, 3])), KPoint([-0.333, 0.333, 0], spin = 1, num. G vectors = 740), ComplexF64[0.1083460922901765 + 0.0im 0.16451669692939747 + 0.0im … -0.0 + 1.0213144005610528e-18im 0.0 - 0.03679672923035902im; 0.10714287388793554 + 0.0im 0.16145393303017874 + 0.0im … -0.054392079538503724 - 0.0im 0.018130693179501247 + 0.0im; … ; 0.07579045242767471 + 0.0im 0.08711041809792075 + 0.0im … -0.0 + 0.06906475263474504im 0.0 - 0.023021584211581677im; 0.09798590385967747 + 0.0im 0.13861415332258223 + 0.0im … 0.04837457477358332 + 0.0im 0.01612485825786111 + 0.0im], [5.90692831 -1.26189397 … 0.0 0.0; -1.26189397 3.25819622 … 0.0 0.0; … ; 0.0 0.0 … 2.72701346 0.0; 0.0 0.0 … 0.0 2.72701346]), nothing, @NamedTuple{ψ_reals::Array{ComplexF64, 3}}[(ψ_reals = [-0.0011269081646108291 + 0.009220273345895345im -0.028997914731333826 + 0.039380073764147094im … -0.027012501125096892 + 0.06882116730425608im 0.008973494121083937 + 0.03878102852005588im; -0.06043283816830784 + 0.05528819001619173im 0.01581207474170513 + 0.12005545744606741im … -0.006871903207302951 + 0.02977855842374235im -0.03603374248672303 + 0.01045512933045349im; … ; -0.014566323075674495 - 0.0010013301131804988im 0.05207487243463532 + 0.0305626654488663im … 0.02617661446821013 + 0.05191446617053472im 0.02945049065631118 - 0.019007315918002022im; 0.03502425714070898 + 0.024678000689607314im 0.04559431591667146 - 0.036537583924673975im … -0.025446277892611734 + 0.028361332757321583im -0.01723381015696413 + 0.03603588223144187im;;; -0.019751595883531953 + 0.013300569615883946im 0.02861533776067937 + 0.0784175012508875im … -0.00831957646465881 + 0.059163239782573734im 0.00217942915473527 + 0.0036898900059672175im; -0.01885263032444448 + 0.062449123060378676im 0.018619246639012488 + 0.07631223535414852im … -0.05166504441938398 + 0.01632703809948135im -0.06716089831036191 + 0.03075902307058532im; … ; 0.05780403554969364 - 0.005737657530347181im 0.0482894850770295 - 0.0650143081017539im … -0.009475147863703286 - 0.034282930587386046im -0.017539178081517885 - 0.009653274782127269im; 0.0624895165279433 - 0.04727143378342799im -0.018046990056426057 - 0.03520365735614165im … -0.051446401775010725 + 0.0539531174078767im 0.045620049614554604 + 0.03375929209423312im;;; 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… ; 0.07071108586290865 - 0.04199448546008708im -0.018544054733668193 + 0.007659479780809903im … 0.075125270616159 + 0.15390000568367285im 0.10664886188354449 + 0.03147959192916312im; -0.039957931805312895 - 0.10206126676507625im -0.013655566646704732 + 0.08983410739904353im … 0.18705551142973748 + 0.008464751283640624im 0.09939853446496727 - 0.1375425932243422im;;; 0.1543920560140845 + 0.05373716631740763im 0.18502546311307122 - 0.10873157007255087im … -0.0380647948317186 - 0.022027383555545177im 0.004559043777052393 + 0.08294160441238561im; 0.1523445068435289 - 0.13839532704211127im -0.016609631566728296 - 0.1624889941131391im … -0.017106420772234357 + 0.04671666867726015im 0.12486385660177783 + 0.022109524875075975im; … ; -0.01888322758684948 + 0.01330087142997774im -0.0027119683716091726 + 0.09003369842248096im … 0.04845805050982884 + 0.019314183531635536im -0.03806683603905243 + 0.020270506689077906im; -0.01521676397256962 + 0.07026584488240463im 0.1279542654815091 + 0.09864953657010227im … 0.021729008938401805 - 0.027663923768198165im -0.04292216069007976 - 0.002805725774749669im;;; 0.08900457902542167 - 0.043774258800236505im 0.00027576832543961365 - 0.10642392817566343im … -0.02233132431957147 + 0.06528860858615082im 0.06311048121817928 + 0.04484437465711669im; -0.020863889568447105 - 0.08087358682498619im -0.07812795509963966 + 0.04188608270804104im … 0.025567077174935848 + 0.04850089749700107im 0.06453697992285616 - 0.03777173561595081im; … ; 0.019861048418520048 + 0.031201465007300914im 0.029859460427067566 + 0.06756178005624283im … -0.062403271359345126 + 0.07603957822767424im 0.0013479592988938412 + 0.09401256598110991im; 0.03317774113272997 + 0.04870643362433254im 0.11554443391351261 - 0.013645863182126627im … -0.024941007401014566 + 0.06535019254743363im 0.015351695442914683 + 0.07045791744583162im],)])]), 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 = [7.589784542220072e-5 0.0011262712728448852 … 0.006697037550106092 0.001126271272844892; 0.0011262712728448785 0.00527433445740237 … 0.005274334457402402 0.0011262712728448902; … ; 0.006697037550106096 0.005274334457402412 … 0.02324475419099747 0.012258986825238991; 0.0011262712728449054 0.0011262712728448937 … 0.012258986825238983 0.0037700086299118927;;; 0.0011262712728448883 0.0052743344574023845 … 0.00527433445740242 0.001126271272844892; 0.005274334457402377 0.014620065304768361 … 0.005274334457402405 0.0025880808748692534; … ; 0.005274334457402423 0.005274334457402414 … 0.01810768664613311 0.00892200304476925; 0.0011262712728449043 0.0025880808748692604 … 0.008922003044769242 0.0025880808748692794;;; 0.006697037550106056 0.01641210910163485 … 0.006697037550106093 0.003770008629911874; 0.01641210910163484 0.031277839315966435 … 0.00892200304476922 0.008922003044769193; … ; 0.006697037550106095 0.00892200304476923 … 0.016476756359457525 0.008922003044769254; 0.0037700086299118874 0.0089220030447692 … 0.008922003044769245 0.003770008629911889;;; … ;;; 0.019853839853404276 0.01641210910163486 … 0.037156673635567926 0.027190800686529442; 0.016412109101634854 0.014620065304768367 … 0.03230127212638919 0.022322100931710165; … ; 0.037156673635567926 0.0323012721263892 … 0.046296980701305473 0.04263658273130327; 0.02719080068652946 0.02232210093171017 … 0.04263658273130326 0.03477222914189327;;; 0.006697037550106061 0.005274334457402383 … 0.023244754190997443 0.012258986825238948; 0.0052743344574023715 0.005274334457402377 … 0.01810768664613306 0.0089220030447692; … ; 0.02324475419099745 0.018107686646133075 … 0.040371110335431844 0.03149160381127671; 0.012258986825238965 0.008922003044769209 … 0.03149160381127671 0.02004716343268171;;; 0.0011262712728448891 0.001126271272844887 … 0.012258986825238974 0.0037700086299118757; 0.0011262712728448785 0.0025880808748692447 … 0.008922003044769217 0.0025880808748692543; … ; 0.012258986825238976 0.00892200304476923 … 0.03149160381127672 0.020047163432681734; 0.0037700086299118905 0.0025880808748692643 … 0.020047163432681724 0.008952603496762709;;;;], eigenvalues = [[-0.1783683565391631, 0.2624919449917234, 0.2624919449917235, 0.2624919449917238, 0.35469214816788214, 0.3546921481678828, 0.354692148173576], [-0.12755037617900206, 0.06475320594701327, 0.22545166517438875, 0.22545166517438917, 0.32197764961157954, 0.3892227690850045, 0.3892227690850048], [-0.10818729216489155, 0.0775500347346263, 0.1727832801148848, 0.1727832801148853, 0.28435185361996135, 0.33054764843319717, 0.5267232426402831], [-0.05777325374413282, 0.01272478220574051, 0.09766073750140072, 0.18417825332991422, 0.31522841796003714, 0.47203121820374977, 0.4979135176283322]], 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 = 0.2734218993058426, n_iter = 10, ψ = Matrix{ComplexF64}[[-0.9452944190112861 + 0.09012296385105928im 2.801463812595648e-13 - 2.889650627235828e-14im … 1.4925003115167843e-12 + 2.0141617926979003e-13im -1.4004899759668715e-7 - 2.1186615715316832e-8im; 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-0.36195873591011135 - 0.1501275211976506im -0.5657973468580215 + 0.2554027779002024im … -0.17287664167584435 + 0.05687543127363886im -2.406980931609647e-8 - 1.3082679032734796e-6im; … ; 0.005065248670173214 + 0.012244863139534195im 0.000237480327104649 + 8.976204650876838e-5im … -0.011649142517058085 - 0.005881411367627464im -0.008281845401146508 - 0.045347346134019466im; -0.06197232997858159 - 0.025703903123487953im 0.004842783966083636 - 0.0021860485641165776im … -0.13619801606335 + 0.044808135057380905im -0.3876585210873988 - 0.2679220209761657im]], residual_norms = [[5.0314840270118226e-12, 4.419809746886021e-12, 3.7509426617100345e-12, 5.0675440498289585e-12, 2.394163154841718e-11, 1.6078538003757956e-11, 1.512732828319437e-6], [4.345431912553091e-12, 5.736054167983597e-12, 7.67881288394708e-12, 7.69464935465821e-12, 7.810325802989757e-10, 4.874564175546017e-9, 6.34120154576853e-9], [0.0, 0.0, 2.409970374862402e-12, 3.0753442645573207e-12, 1.3348044940979896e-10, 3.014304183050154e-9, 1.8379978225574378e-6], [1.0287262126530517e-12, 1.1462921995604953e-12, 1.602588655479947e-12, 4.424995252357342e-12, 1.5773029417012177e-10, 8.16389732217817e-6, 6.019085463834233e-6]], n_iter = [3, 2, 3, 3], converged = 1, n_matvec = 103)], stage = :finalize, algorithm = "SCF", history_Δρ = [0.21070987647082975, 0.027632041266760134, 0.0023067637814027197, 0.000257241924931801, 9.324562714375843e-6, 9.09196183756759e-7, 3.140218400104574e-8, 2.2715820322812594e-9, 2.579291343095183e-10, 5.943149731941078e-11], history_Etot = [-7.905265015607139, -7.910544437807021, -7.910593454424537, -7.910594393323672, -7.910594396444353, -7.910594396488438, -7.910594396488507, -7.910594396488507, -7.910594396488504, -7.910594396488506], occupation_threshold = 1.0e-6, seed = 0xa41dda97b70c001e, runtime_ns = 0x0000000086ffbd92)