QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Suresh on July 16, 2009, 09:21

Title: How to Import Siesta into ATK
Post by: Suresh on July 16, 2009, 09:21

Dear ATK User,

I am interested to do some calculation by interfacing siesta in ATK. But I am unable to interface siesta within ATK. How one can solve this problem? Thanks in advance.

Yours

Suresh

Title: Re: How to Import Siesta into ATK
Post by: Anders Blom on July 17, 2009, 10:53

ATK and SIESTA are two completely different codes, although they are both based on the same method for carrying out the calculations. Therefore there is no immediate way to interface the two programs.

You could import and export geometric structures and use them in both programs, but for this you would have to either use a common file format (like xyz) or write a small script that converts a NanoLanguage structure to SIESTA input and vice versa.

Title: Re: How to Import Siesta into ATK
Post by: serhan on August 4, 2009, 22:29

Hi Suresh,

What do you mean by "interfacing" Siesta and ATK? Could you explain please?

Cheers,
Serhan