There is an easier way, if I'm not mistaken: you can use
%block GeometryConstraints
stress 1 2 4 5 6
%endblock GeometryConstraints
Marcos
On Tue, Nov 9, 2010 at 11:17 AM, Mehmet Topsakal <
[email protected]> wrote:
> Dear Aulia,
>
> For such things, you should write some bash scripts. The attached file
> (script) is an example which I used to relax a and b of graphene
> while keeping c fixed.
>
> Regards
>
>
> On Tue, Nov 9, 2010 at 11:48 AM, Aulia Hutama <[email protected]>wrote:
>
>> 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] <http://mc/[email protected]> /
>> [email protected] <http://mc/[email protected]>
>> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
>> Nanjing, China
>> ********************************************************************
>>
>> ----- Original Message -----
>> *From: *Aulia Hutama <http://mc/[email protected]>
>> *To: *siesta-l <http://mc/[email protected]>
>> *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
>>
>>
>>
>>
>
>
> --
>
> Mehmet Topsakal (Ph.D. Student)
> UNAM-Institute of Materials Science and Nanotechnology.
> Bilkent University. 06800 Bilkent, Ankara/Türkiye
> Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365
> UNAM-web : www.nano.org.tr
>
>
