Dear Daniel, I want to relax the position of the atoms in the first shell to the impurity and fix the remaining atoms. How can I achieve this in SIESTA?
On Tue, Apr 20, 2010 at 10:00 PM, Backlund, Daniel <[email protected]>wrote: > > 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 > [email protected] > ________________________________________ > From: Bin Shao [[email protected]] > 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: [email protected]<mailto:[email protected]> > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
