Dear Paolo,
Thank you, it was indeed the case, I tried to run it again in a clean
directory and got the correct result.
Léo
Le 07/02/2022 à 15:42, Paolo Giannozzi a écrit :
On Mon, Feb 7, 2022 at 1:55 PM Léo Gaspard wrote:
The program runs correctly and the SCF output file says that
On Mon, Feb 7, 2022 at 1:55 PM Léo Gaspard wrote:
> The program runs correctly and the SCF output file says that it generated
> 59 k-points. But if I look at the La2CuO4.save directory, there are 105
> different wfcN.dat files.
>
"leftover" files from previous runs?
Paolo
>
> My
Dear QE users,
I am running a SCF calculation on La2CuO4 using a 8x8x8 Monkhorst-Pack
grid and using the spacegroup keyword to use the full symmetry. The
program runs correctly and the SCF output file says that it generated 59
k-points. But if I look at the La2CuO4.save directory, there are
