oops, sorry Camps, my lecturing you was not pertinent!
E
On Jun 20, 2022, at 10:12 PM, I. Camps
mailto:ica...@gmail.com>> wrote:
I completely agree with Tamas and Emilio BUT my question is not related to
which charge calculation scheme is "better".
My question is that in my calculations, two
Thanks for your response Prof. Artacho!
So if I have a situation like below for a large metallic system in which
FreeEng is lower than Etot, should I use Etot? Specifically, if I want to
plot the E-V curve from single point runs to obtain the equation of state I
should use Etot instead of FreeEng
The 2nd data output relates to your ldos range. So they are effectively not
equivalent. The first is the final scf, the 2nd ldos.
I think this is the case, but I am not 100 sure (not at my computer to
check).
On Tue, 21 Jun 2022, 22:00 I. Camps, wrote:
> I completely agree with Tamas and Emilio
Dear Camps, Emilio,
True, I overlooked the point in the original question (my apologies!)
but thought that the doubling of charge prints is simply due to a spin
polarized calculation.
I was wrong, as that doubling also appears in case of closed shell
singlets' outputs. What is more, the two lists
