Comments (3)
Please refer to the docstring of the unfold class.
M is the transformation matrix between supercell and primitive cell:
M = np.dot(A, np.linalg.inv(a))
In real space, the basis vectors of Supercell (A) and those of the
primitive cell (a) satisfy:
A = np.dot(M, a); a = np.dot(np.linalg.inv(M), A)
Whereas in reciprocal space
b = np.dot(M.T, B); B = np.dot(np.linalg.inv(M).T, b)
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Thank you for your reply!
from vaspbandunfolding.
Dear Prof. Qijing Zheng,
I have calculated the transformation matrix definitions and it matches with your definition that you have mentioned. I have another question,
In those above definitions, A and a matrix is represented as column vectors . Is it correct ?
I mean to say, A = M.a
where,
A =
[Ax Bx Cx,
Ay By Cy,
Az Bz Cz]
and
a =
[ax bx cx,
ay by cy,
az bz cz]
Please let me know whether this is correct.
Best regards
Gargee
from vaspbandunfolding.
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