Are there any known codes or scripts to generate an adaptive k-mesh for DFT calculations? For example, I'd like to make the k-mesh near the $\Gamma$ point (e.g., half the zone) more denser ($20\times20\times20$) than other region ($8\times8\times8$).

  • $\begingroup$ +1. Welcome again to the site! Perhaps this is 2 questions: "Is there a software that implements an adaptive k-mesh?" and "How can I efficiently implement an adaptive k-mesh with correct symmetry and weight?" $\endgroup$ – Nike Dattani Sep 8 '20 at 16:45

In sisl one can create a Monkhorst-Pack grid with zooming capabilities.

Here is a small Python snippet which creates the k-points for the zoomed in region.

import numpy as np
import sisl

# time-reversal-symmetry
trs = True

# first argument is the lattice vectors (in case you want them in 1/Ang)
# in this case it is just a square box of side-lengths 1 Ang
MP_3x3 = sisl.MonkhorstPack(1, [3, 3, 1], trs=trs)
assert np.allclose(MP_3x3.weight.sum(), 1.)

MP_3x3_zoom = sisl.MonkhorstPack(1, [3, 3, 1], size=[1/3, 1/3, 1], trs=trs)
# density is only 1 / 9
assert np.allclose(MP_3x3_zoom.weight.sum(), 1. / 3 ** 2)

MP = MP_3x3.copy()
MP.replace([0] * 3, MP_3x3_zoom)
assert np.allclose(MP.weight.sum(), 1.)

# List k-points
print(MP_3x3.k[:, :2])
print(MP_3x3_zoom.k[:, :2])
print(MP.k[:, :2])

import matplotlib.pyplot as plt
def kplot(MP):
    plt.scatter(MP.k[:, 0], MP.k[:, 1], MP.weight * 500, alpha=0.5)


For trs=False you find a grid looking like this (sizes of k-points correspond to the weights associated with a BZ integration): enter image description here

The script in sisl also checks whether weights are preserved and whether the sizes of the BZ correspond to each other.

For your case you could do:

# Replace a single point (Gamma) with higher density
MP = sisl.MonkhorstPack(1, [8] * 3, trs=trs)
MP_20 = sisl.MonkhorstPack(1, [20] * 3, size=[1/8] * 3,trs=trs)
MP.replace([0] * 3, MP_20)

# Replace 3x3x3 k-points around Gamma by
MP = sisl.MonkhorstPack(1, [8] * 3, trs=trs)
MP_20 = sisl.MonkhorstPack(1, [20] * 3, size=[3/8] * 3,trs=trs)
MP.replace([0] * 3, MP_20)

If you try to do something that is invalid, you'll get error messages ;) E.g. if the weight/volume of the replaced k-point(s) does not match the weights of the inserted k-points. Note, with the above machinery you can nest as many zoom regions as necessary.

Disclaimer: I am the author of the package.

  • $\begingroup$ +1 this is a very nice package! How do you determine the weight of the various k-points when the grid is non-uniform? $\endgroup$ – ProfM Sep 9 '20 at 10:06
  • $\begingroup$ @ProfM what do you mean, exactly? In the above there is a well-defined volume that each k-point encapsulates due to the Monkhorst Pack algorithm. However, the above procedure wouldn't be viable if one used Gauss-Legendre points since the occupied volume isn't well-defined (start and end-points are not at least). Perhaps I misunderstand you? ;) $\endgroup$ – zeroth Sep 9 '20 at 11:40
  • $\begingroup$ thanks for the explanation. Perhaps my question is silly, I was just wondering what happens when you have two different densities of k-points in two different regions of the BZ at the boundary between the two regions. Is it then always possible to assign a volume with each k-point in the usual MP way? $\endgroup$ – ProfM Sep 9 '20 at 12:28
  • 1
    $\begingroup$ Ok, I think I get it. What MP does is simply cutting the BZ into equal "squares". Any such square may be replaced by any number of sub-squares so long as the original square is completely filled by sub-squares. Any BZ integral won't know of the division, just like one could use Gauss-Kronrod quadratures for converging some property. In any case; any infinitesimal point in the BZ will inherently belong to one, and only one, of the discretized k-points. So there will be some continuity problems if the two grids are of very different density. But that is a property dependent problem. $\endgroup$ – zeroth Sep 9 '20 at 12:40

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