Dear dr. Nick Papior Andersen Thank you so much for your kind reply.
But I mean during optimization is it necessary to put MD. VariableCell: T Actually I am a little unsure about my unit cell vector. What is the best way for accruing about this problem? Warm regards azar On Fri, Jun 5, 2015 at 7:10 PM, Nick Papior Andersen <[email protected]> wrote: > > 2015-06-05 16:27 GMT+02:00 azar ostovan <[email protected]>: > >> Dear transiesta users >> >> 1. 1. Is it necessary to optimize the unit cell vector when try to >> relax a structure for Transiesta calculation? >> > See this previous question on the list: > http://www.mail-archive.com/siesta-l%40uam.es/msg06183.html > >> 2. 2. When I follow the online 1D_Si_chain example, facing with these >> states: >> >> **… Convince yourself that this calculation can be used as electrodes for >> TranSIESTA calculations, i.e., check that there are no interactions or >> overlaps between next-nearest neighbor cells. Question: Why is this so >> important?..* >> >> **HOW could I check and be sure there are no interactions or overlaps >> between next-nearest neighbor cells. ** >> > See this answer: > http://www.mail-archive.com/siesta-l%40uam.es/msg07262.html > >> I really appreciate your help >> >> Warm regards >> >> >> > > > > -- > Kind regards Nick >
