Processes per saddle search

[Dipankar Saha]

Hi,

What is this "processes per saddle search" ??

Thanks_
Dipankar

[Ulrik G. Vej-Hansen]

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

[Dipankar Saha]

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

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

[zh]

"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.

[Dipankar Saha]

Thank you Zh ...

[Petr Khomyakov]

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.

[Dipankar Saha]

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? 
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.............. 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