Topics

1

General Questions and Answers / Difficult to converge with a large value of charge. NEW!!

« on: July 18, 2012, 08:17 »

Dear Supreme ATK Wizards:
I want to calculated the transmission for a two-electrode device with the right one charged as described in the inscript. A converged result is obtained if the charge is not too large (such as 0.1).
However, it's very difficult to converge when the charge  is set as large value (in this work, the charge is expected to be 12.0). As discussed in the previous FAQs, the charged system is expected  to use a lot of k-points and a high temperature to reach a convergence. it is confusing that these tips can't work!
I have two doubts about this puzzle.One is that the value of charge must be small compared to the total amount of electrons, the other one is there are some neglectful algorithmic parameters.
Thanks for you attention and I'm looking forward to your replies!

Sincerely,
X. J. Tan

2

General Questions and Answers / charged electrod ATK12.2.2

« on: July 15, 2012, 15:56 »

Dear all,
The new released ATK 12.2.2 introduces the possibility to use charged electrodes. The right and left electrods can be charged, respectively, and what about the central scattering region? Whether it can be charged like the electrods?
Thanks for your attention!

3

General Questions and Answers / about addtional_charge

« on: July 15, 2012, 07:12 »

Dear all,
As the manual says: "additional_charge" is one of the parameters that determines the shape of the "ConfinedOrbital".
so, if the additional_charge is set as -1.0 for Oxygen, does it mean that the O atoms in the calculation are O- anions actually?
Thanks for your attention.

Sincerely,
X. J. Tan