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]>
