QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on March 1, 2017, 14:10

Title: Processes per saddle search
Post by: Dipankar Saha on March 1, 2017, 14:10

Hi,

What is this "processes per saddle search" ??

Thanks_
Dipankar

Title: Re: Processes per saddle search
Post by: Ulrik G. Vej-Hansen on March 1, 2017, 14:18

It is used for AKMC calculations, so it has no effect otherwise.

Title: Re: Processes per saddle search
Post by: Dipankar Saha on March 1, 2017, 14:29

Okay....  / Thanks Ulrik ...  :)
_____
One more thing that I wanted to ask :

What is purpose of including_"Shift to Gamma"  in k-point sampling??

Title: Re: Processes per saddle search
Post by: zh on March 2, 2017, 01:04

"What is purpose of including_"Shift to Gamma" in k-point sampling??"
Impose the Gamma point being included in the k-point sampling, because the BZ center (Gamma point) is the most important k point.

Title: Re: Processes per saddle search
Post by: Dipankar Saha on March 2, 2017, 06:16

Thank you Zh ... :)

Title: Re: Processes per saddle search
Post by: Petr Khomyakov on March 2, 2017, 09:46

Not shifting to the G-point may cause lowering of the symmetry of the k-grid. Having the symmetry of the k-grid lower than that of  the reciprocal lattice might cause breaking the symmetry of numerically-calculated physical quantities, e.g., elasticity tensor, opening band gap in cases for which there should be no gap due to some specific lattice symmetry,  and so on.

Title: Re: Processes per saddle search
Post by: Dipankar Saha on March 2, 2017, 15:29

Petr Khomyakov,

Thanks a lot.... :) / Okay... I understand the band gap part...  Perhaps, to verify the 'gap'... it would better if we check that with the DOS_results.... / Is it not? 
______

Quote from: Petr Khomyakov on March  2, 2017, 09:46

.............. numerically-calculated physical quantities, e.g., elasticity tensor, opening band gap in cases for which there should be no gap due to some specific lattice symmetry,  and so on.

How the elasticity tensor will  get  affected?  It's all about the total energy and applied strain ... right??

Best_
Dipankar