yes, I use the input file that I attach, but the program doesn't do a geometry optimization, just a single point calculation, is there any missing variable in my input file?thank you for your help regard,Aulia Sukma Hutama
--- On Mon, 11/8/10, Bartek Szyja <[email protected]> wrote: From: Bartek Szyja <[email protected]> Subject: Re: [SIESTA-L] Geometry Optimization To: "[email protected]" <[email protected]> Date: Monday, November 8, 2010, 8:44 AM On Mon, 2010-11-08 at 05:10 +0100, Aulia Hutama wrote: > Dear SIESTA users, > I want to optimize the geometry, what variable should I use, here I > attach my fdf file, please anyone correct it, Thanks Seems ok. You can also use CG as the MD.TypeOfRun Groeten - Regards - Pozdrowienia, Bartek
