Mashiat,
As a follow up, band structure calculations require a fair bit of memory.
So you may need to increase the number of processors. (Try it on a small
system first.)
Have you had any success?
Chris
2010/8/11 Marcos Veríssimo Alves
> Mashiat,
>
> It always helps to have the input file t
On Wed, Aug 18, 2010 at 6:46 PM, Koch, Robert J wrote:
> I have this morning noticed this untrustworthiness actually (some very
> large positive free energies). I think I will be adopting your strategy.
>
It's a strategy that is well-known in physics: you start from the minimal
set of ingredient
I have this morning noticed this untrustworthiness actually (some very large
positive free energies). I think I will be adopting your strategy.
One question about optimizing basis' in siesta has been bugging me: is this
optimization completed to create efficient calculations, or to improve the
Robert,
Two points: I also study a perovskite-like structure, with different
chemical environments. Even if bond lengths are not homogeneous in your
case, if your basis set is good enough, it should be able to take into
account if they are not wildly different. Our structure also has different
bon
Marcos,
Thanks for the advice. I actually did get the mpi execute command to work in
the run_script for Simplex. Not sure what issue I was having before, perhaps
it was something in the actual template.
I'm trying to optimize the whole system for now. I'm reluctant to try your
method simply
Zhendong Guo,
In the future, could you please refrain from sending out three emails in ten
minutes asking essentially the same question? Please give the list some time
to receive, read, and answer before asking a second or third time.
Thanks,
Rob Koch
From: 郭振东 [mailto:guozhendong.1...@163.
Systematically raise it until your total energy varies only slightly. I’m new
to computational physics/chemistry but I think this is it.
From: 郭振东 [mailto:guozhendong.1...@163.com]
Sent: Wednesday, August 18, 2010 3:29 AM
To: siesta-l@uam.es
Subject: [SIESTA-L] Mesh cutoff
hello everyone
W
hello everyone
Would you like to tell me how to set the value of mesh cutoff when I want
to obtain an accurate result while using the least time? Thank you very much!
Zhendong Guo
18th August
Hello everyone
Would you like to tell me the biggest value of the mesh grid for the siesta
and the factors influence the biggest value ?
Thank you very much!
Zhendong Guo
18th August
Hello,everyone,
When I use the siesta ,I always encounter such errors:Segmentation fault! I
think the reason is that the value of the mesh grid is too big.Would you like
to tell me the factors which can influence the value of the mesh grid and the
biggest value of the mesh grid? Thank you very
10 matches
Mail list logo
