Thanks to all of you for the replies.
I will try to use the D3 method with my old version of QE. If it still does
not work I will try to update it to v7.0 and try again.
Regards,
Emanuel
El lun, 27 jun 2022 a las 16:45, Nicola Marzari via users (<
users@lists.quantum-espresso.org>) escribió:
>
>
Also, stress can always be verified by looking at the numerical derivative of
an energy vs strain curve, making sure the cutoffs on wfc and rho are large
enough so that the stress tensor is converged.
Nicola
Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact
> On
It is not even a "problem". vdwdf stress and even vdwdf scf with
nspin=2 have been implemented only lately, after the publication of
PRL 115, 136402 (2015) for sure in the case of scf. The solution is to
update QE to a newer version, possibly the newest, as suggested by
Kazume. If you don
Ok. I will try it, again ,it was a little hard to install the latest
version by several incompatibilities I found.
Regards
El lun, 27 jun 2022 a las 14:40, Kazume NISHIDATE ()
escribió:
>
> > 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ のメール:
> >
> > I am using QE v6.5 in a HPC cluster. Could
> 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ のメール:
>
> I am using QE v6.5 in a HPC cluster. Could anyone please help me to
> solve this problem?
First, you should update your QE to v.7.1.
(So that we can follow your question.)
西館
Kazume NISHIDATE Ph.D
___
Dear users,
I need to compute a vc-relax calculation in a vdW system with
magnetization (nspin = 2), but this error emerges:
Error in routine vdW_DF_stress (1):
vdW stress not implemented for nspin > 1
I am using
