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How to convert unit used in vasp to SI unit?

Posted: Wed Apr 24, 2019 5:11 am
by KurtG
I am calculating the second harmonic generation with vasp and have trouble converting the unit.

How to connect the a.u. unit used in VASP to the SI unit?

For example, I noticed in constant.inc, it says:
-------------------------------------------------------------------
! FELECT = (the electronic charge)/(4*pi*the permittivity of free space)
! in atomic units this is just e^2
FELECT = 2*AUTOA*RYTOEV
-------------------------------------------------------------------

Why is this the case?

What if I want to calculate the atomic unit of e^3?

Re: How to convert unit used in vasp to SI unit?

Posted: Wed Sep 11, 2024 3:09 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP