Hi Daniel,
If it is a cluster (no periodic conditions), is it
necessary to use use plenty of kpoints?
Regards,
Pablo
----- Original Message -----
From: "Backlund, Daniel" <daniel.backl...@ttu.edu>
To: <siesta-l@uam.es>
Sent: Tuesday, April 20, 2010 4:00 PM
Subject: RE: [SIESTA-L] Is the siesta suitable for a cluster of metal
SIESTA is capable of your (computationally intensive) problem. When working
with metals,
be sure to use a large MeshCutoff ( > 350 Ry.) as well of plenty of
k-points. If you have a lot of
k-points, then you can use the Diag.ParallelOverK option.
Daniel J. Backlund
Texas Tech University - Physics
daniel.backl...@ttu.edu
________________________________________
From: Bin Shao [binshao1...@gmail.com]
Sent: Tuesday, April 20, 2010 8:03 AM
To: siesta-l
Subject: [SIESTA-L] Is the siesta suitable for a cluster of metal
Dear all,
I intend to calculate the magnetic property of a cluster of metal with about
one thousand atoms implanted a isolated Fe impurity. But I have no idea
whether the siesta is suitable for this metallic system. Please give me some
suggestions about this.
Thank you in advance.
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1...@gmail.com<mailto:binshao1...@gmail.com>
