You need to consider the electrodes to behave as bulk electrodes. If they don't, then your calculation will most likely be wrong.
So if you have different species in your electrodes (or different geometries), then yes. I would start with converging the amount of buffer-atoms needed. To ease the convergence I would recommend that you take a partial system which is as small as you can make it. 2014-04-29 17:35 GMT+00:00 zehab sohbatzadeh <[email protected]>: > Hi dear *users* > Is it possible ignore buffer atoms although when electrodes are > different or it is necessary. > best regards > > > > Zihab Sohbatzadeh, > PhD Student, > Dept. of Physics, > Faculty of Science, > Ferdowsi University of Mashhad , > Mashhad , > Iran . > Mobile: +98 9153490795 > Phone: +98 511 8818534 > Fax : +98 511 8796416 > -- Kind regards Nick
