Re: [SIESTA-L] Defining periodic structure

[Mostafa Shabani]

Dear HarsH

A1- For making a structure you need lattice vectors and atomic position
coordinates of your unit cell structure to put in your input fdf file that
you can find in the papers or some material structure databases.

A2- You can check it by 3D structure visualization programs like VESTA
or *XCrySDen
*to see whether the structure is periodic or not

A3- After optimize some crucial parameter values  like (k-point and
Mesh-Cutoff) by set MD.MaxForceTol in your input fdf file you can optimize
your structure by MD (Molecular Dynamic) procedure.

Best regards,

)

On Tue, Nov 14, 2017 at 3:03 AM, Harsh Shah  wrote:

> Dear Siesta user,
>
> I am really new to this siesta software & I am just getting started with
> it.
>
> I had a few basic questions:
> 1.Which is the best software to use with siesta for making structures?
> 2.How can we define whether the structure is periodic or not and where
>  to define it?
> 3.How to optimize a structure?
>
> I would really appreciate if you could help me out.
>
> With Best Wishes,
> Harsh
>

Re: [SIESTA-L] Defining periodic structure

[Nick Papior]

Dear Harsh,

2017-11-14 0:33 GMT+01:00 Harsh Shah :

> Dear Siesta user,
>
> I am really new to this siesta software & I am just getting started with
> it.
>
> I had a few basic questions:
> 1.Which is the best software to use with siesta for making structures?
>
There are many options, VNL for academics is becoming quite popular.

> 2.How can we define whether the structure is periodic or not and where
>  to define it?
>
Siesta always uses periodicity in all directions.

> 3.How to optimize a structure?
>
Please look in the manual for various optimization methods (see under
MD.TypeofRun)

>
> I would really appreciate if you could help me out.
>
> With Best Wishes,
> Harsh
>



-- 
Kind regards Nick

[SIESTA-L] Defining periodic structure

[Harsh Shah]

Dear Siesta user,

I am really new to this siesta software & I am just getting started with it.

I had a few basic questions:
1.Which is the best software to use with siesta for making structures?
2.How can we define whether the structure is periodic or not and where
 to define it?
3.How to optimize a structure?

I would really appreciate if you could help me out.

With Best Wishes,
Harsh