you can try this command if you want fixe c : %block GeometryConstraints Cellside c %endblock GeometryConstraints i hope that is the good answer!! --- En date de : Mar 9.11.10, Aulia Hutama <[email protected]> a écrit :
De: Aulia Hutama <[email protected]> Objet: Re: Re: [SIESTA-L] Geometry Optimization À: [email protected] Date: Mardi 9 novembre 2010, 10h48 Thank you for your help, it works I have one more question How can I optimize the geometry while one of the lattice parameter is kept constant? for example, c is kept constant, a & b are optimized thank you Aulia Sukma Hutama Department of Chemistry Institut Teknologi Bandung --- On Mon, 11/8/10, weylfang <[email protected]> wrote: From: weylfang <[email protected]> Subject: Re: Re: [SIESTA-L] Geometry Optimization To: "siesta-l" <[email protected]> Date: Monday, November 8, 2010, 2:12 PM You should set MD.NumCGsteps. Best wishes Weyl Fang ============================================================ Weyl Fang Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China ******************************************************************** Email: [email protected] / [email protected] Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China ******************************************************************** ----- Original Message ----- From: Aulia Hutama To: siesta-l Date: 2010-11-08, 21:56:45 Subject: Re: [SIESTA-L] Geometry Optimization 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
