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unit and equation of calculated force #847

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s-zorrieh opened this issue Apr 12, 2023 · 2 comments
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unit and equation of calculated force #847

s-zorrieh opened this issue Apr 12, 2023 · 2 comments
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usage Question about how to use DFTK

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@s-zorrieh
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Hi. I wanna know from which equation the calculate_forces(scfres) was written? and what is its demention?
@antoine-levitt
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Hi, I'm not sure I understand your question. This computes the forces (derivatives of energy with respect to atomic positions). You can find more information for instance in the book "electronic structure" by Martin. compute_forces is in reduced units, compute_forces_cart is in cartesian units (hartree over bohr)

@mfherbst mfherbst added discussion Discussion thread of broader scope usage Question about how to use DFTK and removed discussion Discussion thread of broader scope labels Apr 13, 2023
@mfherbst
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Closing this for now, as the question seems answered. Feel free to reopen @s-zorrieh if you still would like to know more.

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@antoine-levitt @mfherbst @s-zorrieh