Dear all,
every time I try to make use of the optical routine of siesta I'm impressed by
its crawling. If a single scf cycle takes 1 hour, the optical calculation took
30.9 days!
This is the opposite of what happens in plane-wave codes, where the proportion
of scf-vs-optical time consumption is
Hi, Emilio
Actually, I have defined the variable FilterCutoff in my input file, but I do
not know how to choose the value for it. I just know it should be smaller than
the value of MeshCutoff (for example, if I choose 400 Ry for MeshCutoff, then
how about the FilterCutoff).
So, the same
Hi, all
I find the mailing list archive of Siesta can not to be connected for me. How
about you?
All best
Fei Mao
Beijing Normal University, China
Dear Fei
You could also use filtering (see e.g. FilterTol)
Emilio
On 13 Nov 2012, at 11:11, 毛飞 wrote:
> Hi, all
>
> Thank you for your kind reply. I also have learned the script
> eggbox_checker.py in the user’s guide, but I do not know how to use it. Can
> it be compiled and to be generate
Hi, Homa
I think the parameters defined for optimizing graphene nanoribbon are related
to your system, such as the dimensions of your simulation cell, and the number
of atoms in your system. Something like that influences the optimization
results.
Regards
Fei Mao
Beijing Normal Univ
Hi, all
Thank you for your kind reply. I also have learned the script eggbox_checker.py
in the user’s guide, but I do not know how to use it. Can it be compiled and to
be generated as a executable? In the guide, it does not talk too much about how
to use this script, I do not know. And when
Il 12/11/2012 21:36, Oleksandr Voznyy ha scritto:
Hi Francesco,
here is my input file. I have 4.38A lattice constant, so 6.05A is
definitely some wrong value (it is probably the Cd-Cd distance but not
the lattice constant).
Alex.
Thanks Alex, I see you are specifying an additional KB projector w
Hi,
Certainly, Siesta is not fully free, I guess in a healthy environment, it is
not fair that someone make some profit using tools that belongs to others!
but for academic researches, we can have access to this and other codes for
free, promoting the generation of new knowledge! and because of
I think it changes with the orbital cutoff (and the supercell size)
- Original Message -
From: Ilia Sivkov
[mailto:isiv...@mpi-halle.mpg.de]
To: siesta-l@uam.es
[mailto:siesta-l@uam.es]
Sent: Mon, 12 Nov 2012 20:59:54 +0100
Subject:
[SIESTA-L] Change size of auxiliary super cell
> Hello
