Re: [SIESTA-L] TranSiesta

2009-06-25 Thread Emilio Artacho
francisco tiano wrote: Thank you for the response, excuse me, how soon? as I understand it should be a matter of days, but the precise date depends on details I don't know. Because I need it for my pre-grade thesis, and if already I have the license of 2.0 I need to ask for the license again

Re: [SIESTA-L] TranSiesta

2009-06-25 Thread francisco tiano
Thank you for the response, excuse me, how soon? Because I need it for my pre-grade thesis, and if already I have the license of 2.0 I need to ask for the license again to obtain 3.0? 2009/6/26 Emilio Artacho > Hi Francisco > > The 3.0 version (should come up very shortly) has it included > in t

Re: [SIESTA-L] TranSiesta

2009-06-25 Thread Emilio Artacho
Hi Francisco The 3.0 version (should come up very shortly) has it included in the package. Emilio francisco tiano wrote: Hello, I need a favor, someone knows where I can obtain the TranSiesta?, I already have the license of the Siesta but I need to calculate properties of transport and i can'

[SIESTA-L] TranSiesta

2009-06-25 Thread francisco tiano
Hello, I need a favor, someone knows where I can obtain the TranSiesta?, I already have the license of the Siesta but I need to calculate properties of transport and i can't find the program in any part.

Re: [SIESTA-L] Tips for symmetry?

2009-06-25 Thread Adam Gali
Dear Ben, use GeometryConstraints together with constr.f file where you can code your symmetry constraints. You have to recompile the code then you have automatically a symmetry constrained relaxation. Lev Kantorovich's package can be very useful to construct the relevant constr.f file that

Re: [SIESTA-L] Tips for symmetry?

2009-06-25 Thread Vasilii Artyukhov
There's also the GridCellSampling block that is intented for this, too. 2009/6/25 David Strubbe > Ben, > > Your symmetry is probably not being broken by numerical noise, which is all > that those tolerances will affect, but rather by the real-space mesh, i.e. > the "eggbox effect." Increase the