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
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
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
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 different sets of data of the
same type of charges are appearing in the output file, instead only one for
each. I have two outputs
Tamas’s reply is correct, I just want to add a reminder of the fact
that atomic charges have a fundamental definition problem and none of
the proposals gives the ‘good’ answer. This is a direct consequence
of its responding to an ill-posed question: how many electrons ‘belong’
to a given atom (or
Dear Camps,
Please note that an argument is going on for decades about how to
calculate atomic charges. Different methods/schemes give different
results, each is giving better/worse results for different
applications. It is recommended to check how well each performs at
your actual problem and
Hello Alberto,
Here it is the info about the SIESTA version:
*Siesta Version : siesta-max-R3--710-676-597Architecture:
unknownCompiler version: ifort (IFORT) 19.1.1.217 20200306Compiler flags :
mpifort -fPIC -O2 -march=core-avx2 -axCore-AVX512 -fp-model precisePP flags
:
Hi,
I cannot reproduce your results. Which version of Siesta are you using? Can you
show your output?
The expected behavior is something like this (obtained with the 4.1 branch
version):
[...]
siesta: Electric dipole (a.u.) = -0.000.558297 -0.00
siesta: Electric dipole
