Dear Marcos,
I am not sure if I understood you correctly, but I checked my calculation
with graphene (with options that you indicated) and I did not get any
changes. The convergence is still reached very fast and the final Pressure
is 0.4 GPa. Just to be on save side, I would like you to glance at
Artem,
For a moment I thought I was completely hallucinating about my previous
experience with graphene :) but then I remembered that if you don't set a
variable explicitly in the input, the default values are used. I have just
run a variable-cell calculation for graphene using your input and, ind
Dear Marcos,
Thank you once again.
I recalculated the same jobs (systems) with MD relaxation parameters:
MD.TypeOfRun CG
MD.NumCGsteps 50
to compare the results. The results are the same no matter with or without
relaxation steps (no changing in structural parameters at the end of
calculations com
Artem,
Before proceeding to any other discussion: if this is indeed the complete
input, then the results will be the same, since you don't specify the number
of relaxation steps; Siesta uses the default value, which is zero. So
nothing is moved, and all results are identical in what regards the
po
Dear Marcos,
Thank you for your elucidative response. I learned a lot. I also apologize
for my not well defined questions and for that I did not provide my input
file for graphene.
Here it is. (that one that used initially)
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
Artem,
Let's go step by step. The fact that you get "good" results with graphene
only at the Gamma point seems extremely strange (weird might not sound so
good, I acknowledge that) for the following.
Graphene has an extremely small Fermi surface - actually, a *single* k-point,
which is located at
Dear Marcos,
Thanks for your help, but the situation looks really WEIRD or I don't
understand anything at all (that may be also true).
When I was calculating the BS for graphene and zigzag NR I did not use any
specific supercell (I did not use the supercell block, the naive supercell
factors were 6
Artem,
Good results for graphene without any k-point sampling (only Gamma point)?
And also for a zigzag NR? Now THAT's weird... unless you are using a huge
supercell for each of them. What is your criterion for saying that your
calculation is good? For a zigzag NR you might get away with a smaller
Dear all users,
I am involved in band structure calculations for armchair and zigzag
nanoribbons and I have problems with the appropriate k-point sampling. My
problem is like this:
Initially, I calculated the band structure for graphene and zigzag NR
without specifying any k-points. The results (wi
Dear all users,
I am involved in band structure calculations for armchair and zigzag
nanoribbons and I have problems with the appropriate k-point sampling. My
problem is like this:
Initially, I calculated the band structure for graphene and zigzag NR
without specifying any k-points. The results (wi
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