[QE-users] (no subject)

[Fabrizio Cossu]

On Sun, 17 May 2020 at 22:19, Malathe Khalil <malathe.zero1 at gmail.com>
wrote:

> Dear QE users
> What is the difference between the total energy generated by relax
> calculations and scf calculations?
>
A structural relaxation is a scf calculation. Perhaps you mean a fixed
point scf calculation, i.e. without updating the positions.

>
> When I do relax calculations do I need to do scf calculations also?
>
It depends on what you want to do. Do you want to compute some quantity
self-consistently? AFAIK, some calculations require a different parameter
set WRT the relaxation.

>
> Thanks
> Malathe
>
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