Re: [SIESTA-L] Questions about Transiesta

2013-04-26 Por tôpico Nick Papior Andersen
Dear Artem 2013/4/26 Akshu > Dear nick > I have a question about one of your notes > > 4) I also played with relaxation of the geometry of the SR. So I used several > CG steps to equilibrate the structure. I expected, >> >> >> >> SIESTA first takes over and does the relaxation and then Transies

Re: [SIESTA-L] Questions about Transiesta

2013-04-26 Por tôpico Gabriele Penazzi
Dear Artem, you already got a very exhaustive answer, but I like to add couple of remarks as I find these points of interest. On 04/25/2013 07:14 PM, Artem Baskin wrote: > Dear SIESTA/TRANSIESTA users, > > I have recently read the paper (PRB 81, 205437) and found it very > interesting and enligh