QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on December 24, 2016, 12:54

Title: Generation of es states and MPSH states during IETS run
Post by: Sabyasachi Sen on December 24, 2016, 12:54

The .nc file obatined with my IETS run is showing error while trying to get es states needed for MPSH states calculations. However, with elastic scatterings (usual one) it works well. Kindly suggest, how to do it with IETS case.

Title: Re: Generation of es states and MPSH states during IETS run
Post by: Daniele Stradi on December 27, 2016, 08:48

Hello,

the calculation of MPSH states considers only elastic scattering. In principle, if you want to use it to analyse a IETS signal, you should extract the normal modes of the vibrating system, and calculate the MPSH when the geometry is displaced along a particular normal mode.

We could have a closer look at the reason why your calculation fails if you attach your atkpython script.

Regards,
Daniele.