Re: [SIESTA-L] TranSiesta

Dear Emilio Hi, Dose TranSiesta have any limitation? For example number of atoms or type of possible atom? I am working on a nanobiosensor and its mechanism which is based on electrical conductance transaction mechanism such as a field effect transistor. Is it possible let me know that I can u

[SIESTA-L] for Au basis parameter

Dear users I have run a basis parameter for Au in a recently published paper in siesta. It worked very good. In my calculation I used 4 atoms in unit cell. But when I tried to use 8 atoms for 2 unit cell, it made error like this. What is this problem and how to deal with this? * Maximum dynamic m

Re: [SIESTA-L] for Au basis parameter

Dear Joonho, at first sight there is no error of input, but you don't give your entire input file. What are your LatticeConstant AtomicCoordinatesFormat and NumberOfAtoms as defined by you and (more important) recognized by the system? What are the cordinates printed out in the output file? Bst re