Dear Nick, many thanks for your reply! I will have a test run and see
whether I can fix the problem. Cheers!
Jin
On 18/12/14 18:17, Nick Papior Andersen wrote:
I can't really see any ambiguity in the error message?
It really does mean:
'The electrodes are not situated in the same coordinates.'
The electrode atomic coordinates (from the separate electrode
calculation) does not match the electrode atomic coordinates in the
system calculation.
Transiesta (the trunk version) is so kind to actually print out the
electrode coordinates... So you could just copy-paste those...
I can't remember how it worked in 3.2... But try a wrong electrode
coordinate to see if it checks the coordinates at all. :)
2014-12-18 6:25 GMT+01:00 Jingxian Yu <[email protected]
<mailto:[email protected]>>:
Dear All,
I did my transiesta calculations with Siesta 3.2. All ran well! At
least, I didn't see any error messages. However when I test these
same jobs with Siesta-trunk-462, I get the error message 'The
electrodes are not situated in the same coordinates. Please correct.'
Can anyone explain what it means? Any hints on how I should check
my electrode coordinates? I feel a bit lost since I quoted this
set of electrode coordinates from a previous article published by
other group.
Cheers!
JIn
--
Kind regards Nick
