With a cluster it is not necessary to use k-points, one just needs the cell to be sufficiently large to make interactions between images neglectable.
Marcos On Tue, Apr 20, 2010 at 11:20 AM, Pablo A. Denis <[email protected]> wrote: > 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" < > [email protected]> > To: <[email protected]> > 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 > [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]> >
