Re: [SIESTA-L] electron N+1 and N-1

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

[SIESTA-L] electron N+1 and N-1

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