Dear Nick Papior Andersen Very thanks from your reply. 1)My electrods geometry is same but their magnetization are not same,again in this case buffer atoms are necessary? 2) Can i get buffer atoms when their magnetization is different and ignore them when they are same or i can get them in two cases. 3)when i get buffer atoms computing time became very long.it is big problem for me. best wishes
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 On Wednesday, April 30, 2014 9:45 PM, Nick Papior Andersen <[email protected]> wrote: 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
