[QE-users] (no subject)

[Malathe Khalil]

Dear Fabrizio
I want to calculate the adsorption energy of a molecule on a surface.
So I need the total energy of the clean slab.
Can I just take the total energy from relax calculations output or I have
to run scf ?

Thanks
Malathe

On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu, <fabrizio.cossu at apctp.org>
wrote:

>
>
> 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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