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This function is critical to the implementation of readWAVECAR() and was adapted from some of the WaveTrans code, but I honestly can't be sure what it's actually doing.
From what I understand, the energy cutoff defines the maximum length of reciprocal lattice vectors G, because if Ecut = ħ^2 / 2*m_e * dot(G, G), and in Hartree atomic units, ħ^2 / 2*m_e == 1/2, then norm(G) == sqrt(2*Ecut). However, I don't think my attempts to implement a function to calculate this value correspond with those given by maxHKLindex(). I highly doubt it's VASP code that has the correctness issue, so I'd like others to assist me with this if possible.
The text was updated successfully, but these errors were encountered:
This function is critical to the implementation of
readWAVECAR()
and was adapted from some of the WaveTrans code, but I honestly can't be sure what it's actually doing.From what I understand, the energy cutoff defines the maximum length of reciprocal lattice vectors
G
, because ifEcut = ħ^2 / 2*m_e * dot(G, G)
, and in Hartree atomic units,ħ^2 / 2*m_e == 1/2
, thennorm(G) == sqrt(2*Ecut)
. However, I don't think my attempts to implement a function to calculate this value correspond with those given bymaxHKLindex()
. I highly doubt it's VASP code that has the correctness issue, so I'd like others to assist me with this if possible.The text was updated successfully, but these errors were encountered: