Slow DMFT calculations for a 5-orbital system (FeSb2) #83
Description
I've created a new issue (following #81 ).
What is the local site symmetry of FeSb2?
According to the output of dcore_pre, the five orbitals are not degenerate and
the site symmetry is quite low.
eigenvalues: [12.45711142 12.45711142 13.37845212 13.37845212 13.67358996 13.67358996
13.74709092 13.74709092 14.35796558 14.35796558]
If this is true, this could be very problematic to any matrix CT-HYB solvers like (ALPS/CT-HYB, triqs/cthyb) because they use the site symmetry to reduce the computational cost.
According to the output of the ALPS/CT-HYB,
the dimension of the largest subspace of the local Hilbert space is 100 (could be too large).
There are several possible workarounds.
- Use density-density interaction and use segment code (ALPS/CT-HYB-SEGMENT) supported by DCore
- Truncate the local Hilbert space (supported by ALPS/CT-HYB)
What do you think?
Sector 0 : dim = 1, min energy = 45.5274, max energy = 45.5274
Sector 1 : dim = 5, min energy = 27.6395, max energy = 29.5404
Sector 2 : dim = 5, min energy = 27.6395, max energy = 29.5404
Sector 3 : dim = 25, min energy = 12.3626, max energy = 20.7725
Sector 4 : dim = 10, min energy = 12.3626, max energy = 14.632
Sector 5 : dim = 50, min energy = -0.840933, max energy = 8.01558
Sector 6 : dim = 10, min energy = 12.3626, max energy = 14.632
Sector 7 : dim = 50, min energy = -0.840933, max energy = 8.01558
Sector 8 : dim = 100, min energy = -11.7493, max energy = 3.7755
Sector 9 : dim = 10, min energy = -0.840933, max energy = 1.42856
Sector 10 : dim = 50, min energy = -11.7493, max energy = -2.85001
Sector 11 : dim = 100, min energy = -19.7363, max energy = -5.15018
Sector 12 : dim = 10, min energy = -0.840933, max energy = 1.42856
Sector 13 : dim = 50, min energy = -11.7493, max energy = -2.85001
Sector 14 : dim = 100, min energy = -19.7363, max energy = -5.15018
Sector 15 : dim = 100, min energy = -20.6242, max energy = -5.36257
Sector 16 : dim = 5, min energy = -11.7493, max energy = -9.84843
Sector 17 : dim = 25, min energy = -19.7363, max energy = -11.5884
Sector 18 : dim = 50, min energy = -20.6242, max energy = -11.9436
Sector 19 : dim = 50, min energy = -18.9011, max energy = -10.2168
Sector 20 : dim = 5, min energy = -11.7493, max energy = -9.84843
Sector 21 : dim = 25, min energy = -19.7363, max energy = -11.5884
Sector 22 : dim = 50, min energy = -20.6242, max energy = -11.9436
Sector 23 : dim = 50, min energy = -18.9011, max energy = -10.2168
Sector 24 : dim = 25, min energy = -15.1046, max energy = -6.61754
Sector 25 : dim = 1, min energy = -19.7363, max energy = -19.7363
Sector 26 : dim = 5, min energy = -20.6242, max energy = -18.7233
Sector 27 : dim = 10, min energy = -18.9011, max energy = -16.6317
Sector 28 : dim = 10, min energy = -15.1046, max energy = -12.8351
Sector 29 : dim = 5, min energy = -9.01299, max energy = -7.11214
Sector 30 : dim = 1, min energy = -19.7363, max energy = -19.7363
Sector 31 : dim = 5, min energy = -20.6242, max energy = -18.7233
Sector 32 : dim = 10, min energy = -18.9011, max energy = -16.6317
Sector 33 : dim = 10, min energy = -15.1046, max energy = -12.8351
Sector 34 : dim = 5, min energy = -9.01299, max energy = -7.11214