Suggestion:
Try to describe your system by the help of
crystal_sg and correct space gropu nuber (space_group)
Correct ibrav will be generated automatically , no need to eneter ...
And you will need to ente ronly the symmetry idedpendent atoms = less mistakes.
And you do not risk QE will fidn
Hi Lorenzo,
>$scan_ibrav.x
I tried it on my machine, and it printed exactly the same as your prior
message.
I received the following cell parameter values when I run the calculation
with these tags such as ibrav = 8, celldm( 1) = 19.820415000, celldm( 2) =
0.5, and celldm( 3) =
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 Iman,
> In my output in hp.x i have just this atoms liste will be perturbed :
Ok, I saw this in your files. Set find_atpert=3 in the HP input file and try
again (and keep symmetries disabled).
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of
Dear Iurii In my output in hp.x i have just this atoms liste will be perturbed : 1 Cu 63.5460 tau( 1) = ( 0.25000 1.57296 0.37025 ) 3 Cu 63.5460 tau( 3) = ( 0.75000 0.72546 0.36379 ) 4 Cu 63.5460 tau( 4) = ( -0.01596 1.15653
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
Hi,
I've been running some ph.x calculations with qe-6.8 using the -ni + -
nk parallelization. It started OK, but now it seems like some of the q
points are stuck for unknow reasons. Some of the -ni process groups
completed all of the work but some of them stop when they finish one q
point and
