Nick, what do you mean by "... you converge the averaged transmission"?
On Saturday, July 25, 2015 1:36 AM, Nadia Salami <[email protected]>
wrote:
Dear Dr. Papior,
Thank you very for your helpful guidance.
Best regards,
Nadia Salami
On Sat, Jul 25, 2015 at 11:46 AM, Nick Papior <[email protected]> wrote:
2015-07-25 6:55 GMT+00:00 Nadia Salami <[email protected]>:
Dear Transiesta users,I don’t know how to determine correct k point samplingfor
the Transiesta as well as Tbtrans calculations.
You converge using the same principles as standard DFT, for transport
calculations however, you converge the averaged transmission.
In details, I have determined k-point sampling for the electrode of my system
fromthe energy convergence test, that leads to the following sampling %block
kgrid_Monkhorst_Pack 1 0 0 0.0 0 2 0 0.0 0 0 4
0.0%endblock kgrid_Monkhorst_Pack Must the k grid along the transport direction
(i.e. kz)be increased to simulate the semi-infinite lead (electrode)?
I would always use as many k-points in the z-direction as you can (the more
k-points, the better description of the self-energy you get).I typically use
100, if that proves too much, I try with 50.
Moreover I know that, the denser k-point sampling must beused to calculate the
transmission using Tbtrans utility. Must kx and ky be increased?For Tbtrans
calculation or both of Transiesta and Tbtrans calculations? (Also Iknow that kz
only is utilized to calculate siesta calculation in the scatteringregion.)
Transiesta calculates the density, tbtrans calculates the transport.
Finally, how to converge the k-point sampling for the
transmissioncalculation?It will be highly appreciated your comments and
guidances.Thanks in advance,Best regards,Nadia Salami
--
Kind regards Nick
