Converging k-points in Transiesta/TBTrans
I believe that there are some gaps in my understanding of how to converge k-points in Transiesta/TBTrans (version 4.0). Below I've compiled what I've read/know, asking questions where unsure.
Converging k-points in Transiesta:
1. For the electrodes, I've read that one should use a high number of k-points in the transport direction (~100), and then converge the transverse direction k-points. Is this so? I would've thought that because the electrode calculation is a Siesta calculation, one would have to converge k-points in the transport direction as well.
2. After the k-points of the electrode are converged, the transverse-
Converging k-points in TBTrans:
3. Here I've read that one must converge transverse-
And, finally, regarding the last column of the k-points block: is it a good rule of thumb to set each entry (offset) to 0.5? Are there cases where setting each entry to 0, or some other number, is preferable?
Thank-you for your help.
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- Siesta Edit question
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- Solved by:
- Nick Papior
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