Dear QE users,
Fisrt of all thank you so much for your help. i think that Mr Hari Paudyal was
so right for the Ecut, because when i changed it to 80Ry the pressure gives a
lower value. i 've used also the vc-relax instead of relax. the calculation are
running and i'am waiting for the results.
On Fri, Jun 19, 2020 at 5:00 PM Vahid Askarpour wrote:
> The pressure is too large, which is why it is printed as stars.
>
> You are only relaxing the atoms not the lattice constants. Is there a
> reason why you are not using vc-relax?
>
if the pressure is so large that it doesn't fit in the for
The pressure is too large, which is why it is printed as stars.
You are only relaxing the atoms not the lattice constants. Is there a reason
why you are not using vc-relax?
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
Canada
> On
Hello,
That is due to the calculation you set in your input file: ‘relax’ relaxes only
the atomic positions, not the cell parameters. If you want to relax the cell
parameters too, you have to set ‘vc-relax’.
Best,
Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
U
Dear QE users,
i have created a supercell of GaN-ZnO and i've tried to optimise it using the
input file attached below. however i receive in the output file a pressure of
P=** and the convergence has been achieved. i used PAW pseudopotential.
I would be very grateful if somebody hel
