Eigenvalues of the dielectric matrix
We compute a few eigenvalues of the dielectric matrix ($q=0$, $ω=0$) iteratively.
using DFTK
using Plots
using KrylovKit
using Printf
# Calculation parameters
kgrid = [1, 1, 1]
Ecut = 5
# Silicon lattice
a = 10.26
lattice = a / 2 .* [[0 1 1.]; [1 0 1.]; [1 1 0.]]
Si = ElementPsp(:Si; psp=load_psp("hgh/lda/Si-q4"))
atoms = [Si, Si]
positions = [ones(3)/8, -ones(3)/8]
# Compute the dielectric operator without symmetries
model = model_LDA(lattice, atoms, positions, symmetries=false)
basis = PlaneWaveBasis(model; Ecut, kgrid)
scfres = self_consistent_field(basis, tol=1e-8);n Energy log10(ΔE) log10(Δρ) Diag Δtime
--- --------------- --------- --------- ---- ------
1 -7.236059688741 -0.50 8.0 118ms
2 -7.250580639155 -1.84 -1.41 1.0 7.63ms
3 -7.251252635045 -3.17 -2.25 1.0 6.86ms
4 -7.251298963481 -4.33 -2.31 2.0 6.23ms
5 -7.251334791947 -4.45 -2.76 1.0 5.13ms
6 -7.251338584444 -5.42 -3.42 1.0 5.19ms
7 -7.251338756391 -6.76 -3.80 1.0 5.26ms
8 -7.251338791516 -7.45 -4.13 2.0 6.20ms
9 -7.251338798324 -8.17 -4.63 2.0 6.45ms
10 -7.251338798575 -9.60 -4.98 2.0 6.19ms
11 -7.251338798688 -9.95 -5.65 1.0 5.70ms
12 -7.251338798702 -10.84 -5.76 3.0 7.68ms
13 -7.251338798704 -11.73 -6.18 1.0 5.74ms
14 -7.251338798704 -12.28 -6.73 2.0 6.69ms
15 -7.251338798705 -13.35 -7.31 1.0 5.71ms
16 -7.251338798705 -14.45 -7.26 3.0 7.39ms
17 -7.251338798705 -14.57 -7.69 1.0 5.77ms
18 -7.251338798705 + -Inf -8.08 2.0 6.66msApplying $ε^† ≔ (1- χ_0 K)$ …
function eps_fun(δρ)
δV = apply_kernel(basis, δρ; ρ=scfres.ρ)
χ0δV = apply_χ0(scfres, δV)
δρ - χ0δV
end;… eagerly diagonalizes the subspace matrix at each iteration
eigsolve(eps_fun, randn(size(scfres.ρ)), 5, :LM; eager=true, verbosity=3);[ Info: Arnoldi iteration step 1: normres = 0.032740044888630186
[ Info: Arnoldi iteration step 2: normres = 0.6457263164858278
[ Info: Arnoldi iteration step 3: normres = 0.8651609394525643
[ Info: Arnoldi iteration step 4: normres = 0.39463105163081874
[ Info: Arnoldi iteration step 5: normres = 0.2154823579081172
[ Info: Arnoldi schursolve in iter 1, krylovdim = 5: 0 values converged, normres = (2.54e-02, 4.00e-02, 1.48e-01, 1.31e-01, 7.12e-02)
[ Info: Arnoldi iteration step 6: normres = 0.52073582234337
[ Info: Arnoldi schursolve in iter 1, krylovdim = 6: 0 values converged, normres = (9.47e-03, 4.40e-02, 5.03e-01, 1.04e-01, 2.80e-02)
[ Info: Arnoldi iteration step 7: normres = 0.13097193483628333
[ Info: Arnoldi schursolve in iter 1, krylovdim = 7: 0 values converged, normres = (7.44e-04, 1.49e-02, 6.73e-02, 4.81e-02, 9.53e-02)
[ Info: Arnoldi iteration step 8: normres = 0.09055720364947988
[ Info: Arnoldi schursolve in iter 1, krylovdim = 8: 0 values converged, normres = (2.95e-05, 9.91e-04, 4.91e-03, 1.57e-02, 5.10e-02)
[ Info: Arnoldi iteration step 9: normres = 0.07294893988575087
[ Info: Arnoldi schursolve in iter 1, krylovdim = 9: 0 values converged, normres = (9.32e-07, 5.18e-05, 2.85e-04, 4.08e-03, 2.54e-02)
[ Info: Arnoldi iteration step 10: normres = 0.09181858206809758
[ Info: Arnoldi schursolve in iter 1, krylovdim = 10: 0 values converged, normres = (3.68e-08, 3.36e-06, 2.05e-05, 1.21e-03, 1.50e-02)
[ Info: Arnoldi iteration step 11: normres = 0.0719246920669708
[ Info: Arnoldi schursolve in iter 1, krylovdim = 11: 0 values converged, normres = (1.15e-09, 1.72e-07, 1.17e-06, 2.92e-04, 7.99e-03)
[ Info: Arnoldi iteration step 12: normres = 0.08430572209295788
[ Info: Arnoldi schursolve in iter 1, krylovdim = 12: 0 values converged, normres = (4.12e-11, 1.01e-08, 7.61e-08, 7.38e-05, 4.11e-03)
[ Info: Arnoldi iteration step 13: normres = 0.0417222003335874
[ Info: Arnoldi schursolve in iter 1, krylovdim = 13: 1 values converged, normres = (7.40e-13, 2.98e-10, 2.49e-09, 9.95e-06, 1.22e-03)
[ Info: Arnoldi iteration step 14: normres = 0.615688904531361
[ Info: Arnoldi schursolve in iter 1, krylovdim = 14: 1 values converged, normres = (2.16e-13, 1.53e-10, 1.45e-09, 5.53e-05, 5.47e-01)
[ Info: Arnoldi iteration step 15: normres = 0.08802684161421216
[ Info: Arnoldi schursolve in iter 1, krylovdim = 15: 1 values converged, normres = (1.76e-14, 3.16e-10, 7.79e-02, 6.46e-04, 2.90e-05)
[ Info: Arnoldi iteration step 16: normres = 0.7134492142121792
[ Info: Arnoldi schursolve in iter 1, krylovdim = 16: 1 values converged, normres = (7.62e-15, 4.26e-10, 7.64e-02, 4.90e-04, 7.03e-01)
[ Info: Arnoldi iteration step 17: normres = 0.03800825582611777
[ Info: Arnoldi schursolve in iter 1, krylovdim = 17: 1 values converged, normres = (1.96e-16, 3.92e-09, 1.14e-02, 2.67e-06, 2.36e-02)
[ Info: Arnoldi iteration step 18: normres = 0.02450730348218596
[ Info: Arnoldi schursolve in iter 1, krylovdim = 18: 1 values converged, normres = (1.98e-18, 8.17e-09, 1.84e-04, 4.00e-04, 1.18e-04)
[ Info: Arnoldi iteration step 19: normres = 0.0494134037702408
[ Info: Arnoldi schursolve in iter 1, krylovdim = 19: 1 values converged, normres = (4.06e-20, 5.69e-06, 2.09e-06, 1.76e-07, 1.51e-05)
[ Info: Arnoldi iteration step 20: normres = 0.22862432452198292
[ Info: Arnoldi schursolve in iter 1, krylovdim = 20: 1 values converged, normres = (4.20e-21, 4.39e-09, 1.06e-06, 1.72e-06, 2.41e-06)
[ Info: Arnoldi iteration step 21: normres = 0.024879894428271408
[ Info: Arnoldi schursolve in iter 1, krylovdim = 21: 1 values converged, normres = (4.78e-23, 2.05e-08, 3.99e-09, 6.26e-08, 2.03e-08)
[ Info: Arnoldi iteration step 22: normres = 0.015611631081200405
[ Info: Arnoldi schursolve in iter 1, krylovdim = 22: 1 values converged, normres = (3.06e-25, 1.36e-10, 1.64e-10, 4.99e-10, 5.43e-10)
[ Info: Arnoldi iteration step 23: normres = 0.06563496120987931
[ Info: Arnoldi schursolve in iter 1, krylovdim = 23: 1 values converged, normres = (8.23e-27, 5.70e-12, 7.12e-12, 2.39e-11, 2.52e-11)
[ Info: Arnoldi iteration step 24: normres = 0.2812544128866648
[ Info: Arnoldi schursolve in iter 1, krylovdim = 24: 1 values converged, normres = (2.09e-27, 8.01e-12, 9.99e-12, 1.10e-10, 1.18e-10)
[ Info: Arnoldi iteration step 25: normres = 0.05142710060754561
[ Info: Arnoldi schursolve in iter 1, krylovdim = 25: 3 values converged, normres = (4.69e-29, 3.88e-13, 4.85e-13, 1.64e-08, 2.77e-08)
[ Info: Arnoldi iteration step 26: normres = 0.06745806197730123
[ Info: Arnoldi schursolve in iter 1, krylovdim = 26: 3 values converged, normres = (1.43e-30, 2.00e-14, 2.50e-14, 2.74e-09, 4.02e-09)
[ Info: Arnoldi iteration step 27: normres = 0.024260899698532647
[ Info: Arnoldi schursolve in iter 1, krylovdim = 27: 3 values converged, normres = (1.43e-32, 3.19e-16, 3.99e-16, 7.22e-10, 7.23e-10)
[ Info: Arnoldi iteration step 28: normres = 0.10018013434274649
[ Info: Arnoldi schursolve in iter 1, krylovdim = 28: 3 values converged, normres = (6.16e-34, 2.26e-17, 2.83e-17, 4.09e-08, 1.95e-10)
[ Info: Arnoldi iteration step 29: normres = 0.018611704430434035
[ Info: Arnoldi schursolve in iter 1, krylovdim = 29: 3 values converged, normres = (4.86e-36, 2.91e-19, 3.63e-19, 1.33e-09, 1.13e-08)
[ Info: Arnoldi iteration step 30: normres = 0.24079609721844034
[ Info: Arnoldi schursolve in iter 1, krylovdim = 30: 3 values converged, normres = (5.14e-37, 5.10e-20, 6.37e-20, 1.82e-09, 1.42e-09)
[ Info: Arnoldi schursolve in iter 2, krylovdim = 19: 3 values converged, normres = (5.14e-37, 5.10e-20, 6.37e-20, 1.82e-09, 1.42e-09)
[ Info: Arnoldi iteration step 20: normres = 0.04625973655445402
[ Info: Arnoldi schursolve in iter 2, krylovdim = 20: 3 values converged, normres = (1.12e-38, 1.95e-21, 2.44e-21, 7.67e-11, 6.44e-11)
[ Info: Arnoldi iteration step 21: normres = 0.07587243281295612
[ Info: Arnoldi schursolve in iter 2, krylovdim = 21: 3 values converged, normres = (3.60e-40, 1.03e-22, 1.28e-22, 4.46e-12, 3.74e-12)
[ Info: Arnoldi iteration step 22: normres = 0.015865725934302136
┌ Info: Arnoldi eigsolve finished after 2 iterations:
│ * 6 eigenvalues converged
│ * norm of residuals = (2.4073050800734227e-42, 1.1087520092633694e-24, 1.039247252607569e-24, 5.337150052321752e-14, 7.18484904407011e-15, 1.2707570950656154e-15)
└ * number of operations = 33