In the manual, there is a section on using the block %block GeometryConstraints
I think this may be what you are looking for. Daniel J. Backlund Texas Tech University - Physics [email protected] ________________________________________ From: Bin Shao [[email protected]] Sent: Tuesday, April 20, 2010 9:31 AM To: siesta-l Subject: Re: [SIESTA-L] Is the siesta suitable for a cluster of metal 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 achieve this in SIESTA? On Tue, Apr 20, 2010 at 10:00 PM, Backlund, Daniel <[email protected]<mailto:[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]<mailto:[email protected]> ________________________________________ From: Bin Shao [[email protected]<mailto:[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]><mailto:[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]<mailto:[email protected]>
