Messages

1

General Questions and Answers / Re: database structure is far away from the optimized structure in ATK

« on: June 2, 2017, 16:54 »

I think this is a fair comment. Thanks, I will try that on!

Jenny

2

General Questions and Answers / Re: database structure is far away from the optimized structure in ATK

« on: June 2, 2017, 09:17 »

Hi, Jess -

Could you please have a look?

Thanks for your help!

Jenny

3

General Questions and Answers / database structure is far away from the optimized structure in ATK

« on: June 2, 2017, 04:34 »

Hi, I input the Sb2Se3 structure from database:

https://github.com/cryos/avogadro/blob/master/crystals/selenides/Sb2Se3-Antimonselite.cif

and asked ATK-DFT to relax the structure. The original force was huge. The structure changed a lot and looked very different from the literature figures after relaxation. I have chosen enough k points and I am quite confused of what I have got.

Could you please help me with that?

Thanks!

Jenny