Dear Lorenzo,
Sorry it's not a laptop but a desktop computer, would it be possible in this
case?
Malika battal
student - Qatar University
Experience is the Mother of Science. Just try! SB
On 2 Mar 2023, at 09:39, Battal Malika wrote:
Dear Lorenzo,
Sorry it's not a laptop but a desktop computer, would it be possible in this
case?
--
A 4-atom unit cell of ZnO can likely run on a desktop/laptop pc using
PBE0, as long as you don't care too much about your hardware
(desktop/laptop pc are generally not happy if you stress them for
hours with codes designed mainly for workstation/HPC use). You can
still find somewhere in t
It is a system error, not a code error. It might be an out of memory
error. Keep in mind that in the first scf iteration you calculate
usual GGA orbitals/ks_potentials and only here
Using ACE for calculation of exact exchange
you calculate for the first time EXX. Close to the begin
First of all it is not ZnO but CuI :-D
Please *don't use PAW pseudopotentials for EXX calculations*! There is
no gain and it makes the EXX part of the calculation less stable. Use
norm-conserving pseudopotentials instead.
Then find in the manual the variable ecutfock and reduce the cutoff
Thank you Giuseppe those are useful informations, I will search for the video
first.
--
Malika battal
student - Qatar University
__
I want to do a comparison between GGA, GGA+U and PBE0. In GGA and
GGA+U I used PAW pp, I don`t know if it will be right to use another
type of pseudopotential, and be able to compare them because in
previous publications I noticed that they always use same
pseudopotential.
I think you
