Hi azar If you are unsure about the lattice vectors of your cell, it is reasonable to set MD. VariableCell: T در تاریخ 6 ژوئن 2015 19:35، "azar ostovan" <[email protected]> نوشت:
> 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 >> > >
