In transiesta I noticed the max constrained force = 4.258 in the transiesta
step, is this wrong and if so what I should do to make it less or is there any
optimal value?
On Wednesday, September 2, 2015 1:20 PM, Nick Papior
<[email protected]> wrote:
For instance, but there are other situations as well.Once you understand why
they are important for unsimilar electrodes, you should also be able to find
other cases where they might be useful.
2015-09-02 19:09 GMT+00:00 azar ostovan <[email protected]>:
if I got correctly , you mean usage of them is important for unsimilar
electrods?
kind regardsazar
On Wed, Sep 2, 2015 at 11:31 PM, Nick Papior <[email protected]> wrote:
If, for instance, you have a left electrode of gold, and a right electrode of
copper.Then you need buffer atoms to correctly screen the electrode regions
from surfaces to vacuum.
2015-09-02 18:54 GMT+00:00 azar ostovan <[email protected]>:
Dear tranSiesta users
What is the purpose by using buffer atoms in transiestacalculation?
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Kind regards Nick
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Kind regards Nick
