On Sat, May 16, 2020 at 10:23 PM Mauro Sgroi
wrote:
> Checking the output of ph.x I found that the celldm parameters are changed
> with respect to the initial scf calculation (and also the number of atoms
> in the cell pass from 24 to 30).
>
With your input and the latest development version,
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,
wrote:
>
>
> On
Hello Pietro,
could it be related to this closed issue ?
https://gitlab.com/QEF/q-e/-/issues/169
cheers
On 5/16/20 10:24 PM, Mauro Sgroi wrote:
I forgot to mention that I'm using version 6.5.
Best regards,
Mauro.
Il giorno sab 16 mag 2020 alle ore 22:22 Mauro Sgroi
On Sun, 17 May 2020 at 22:19, Malathe Khalil
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
Dear QE users
What is the difference between the total energy generated by relax
calculations and scf calculations?
When I do relax calculations do I need to do scf calculations also?
Thanks
Malathe
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