You can specify the total charge of your system by writing "NetCharge 1" or "NetCharge -1" in the FDF input file.
From the manual:
NetCharge (real): Specify the net charge of the system (in units of e). For charged systems, the energy converges very slowly versus cell size. For molecules or atoms, a Madelung correction term is applied to the energy to make it converge much faster with cell size (this is done only if the cell is SC, FCC or BCC). For other cells, or for periodic systems (chains, slabs or bulk), this energy correction term can not be applied, and the user is warned by the program. It is not advised to do charged systems other than atoms and molecules in SC, FCC or BCC cells, unless you know what you are doing. Use: For example, the F- ion would have NetCharge = -1, and the Na+ ion would have NetCharge = 1. Fractional charges can also be used. Default value: 0.0 -David Strubbe On 12/5/06, Cherry Y. Yates <[EMAIL PROTECTED]> wrote:
Dear develpoers, I wonder if SIESTA can do electron N+1 and N-1 calculation, i.e., add an electron and remove an electron. Thanks, Cherry __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
