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]>: > > 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
