"Exactly", hard to tell, but I would have a look at the estimated memory
for your run: do you have that much memory available?
Paolo
On 9/12/23 16:25, NAIMI SALMA wrote:
Dear experts,
I'm trying to simulate the optical properties of a supercell, but after
some time from running the calculati
Dear Theo,
unrelated, but it's not a super good idea to describe a paramagnetic
state with a non magnetic calculation - many paramagnetic systems have
still strong local moments, that are disordered. At high pressure the
local moments can disappear (e.g. iron at the ~330GPa of the
liquid-s
Dear Iurii,
I'll have a look into the source code to see if I can spot anything there.
I suspect the only other cause of this could be that the calculation were run
on two different machines (ARCHER2 vs CSD3) although I can't see obviously why
it would cause this specific problem.
In any case,
Dear Iurii,
Yes, to be more precise I mean that when I am looking at these systems, I am
modelling them as being nonmagnetic and so I was wondering whether it was the
spin degeneracy that was causing this difference.
I am typically looking at pressure-induced structural transitions in systems
Dear Theo,
Thanks for clarifications!
> I am typically looking at pressure-induced structural transitions in systems
> with complex magnetic ground states. However, in some cases the exact
> magnetic configurations are unknown and so to simplify the problem (and since
> these structural tran
Dear Theo,
How do you model the paramagnetic state? Please note that "paramagnetic" and
"nonmagnetic" state is not the same thing.
For nonmagnetic calculations there is a factor of 2 due to spin degeneracy when
computing sums over electronic states (i.e. in charge density, occupation
matrix,
Dear Quantum Espresso Users,
I have been using the hp.x code to calculate the Hubbard-U corrections for
correlated metallic systems in both their spin-polarised and paramagnetic
states.
In several materials I have noticed that the Hubbard-U value determined for a
material in its paramagnetic g
