Try and include the Monkhorst-Pack grid and manually set it to the gamma point. Siesta has two ways of specifying the k-grid, either MP or via a cutoff length (see http://dx.doi.org/10.1103/PhysRevB.45.13891).
Kind regards Nick 2013/9/28 Sebastian Caicedo D. <[email protected]> > Dear and Respected SIESTA/TranSiesta users, > > I'm new to Siesta/TranSiesta and have just performed a couple of tutorials > and examples quite successfully. Now I'm Trying to perform a calculation of > my own: Bulk InAs, which I need as an electrode for a larger device I > intend to work on. I'm performing convergence tests, and Started with just > a Gamma-point calculation. I faced some problems with the basis set, I > could solve using the Mailing list info. > > Nevertheless I'm facing another issue. When calculating the unitary cell > of InAs with Transiesta, I get the following error message: > > MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT > > So I tried the same calculation using SIESTA (compiled without Transiesta > support) and it worked out just fine. > > At the end of the output file I found these lines: > > TS kgrid determined first with 3D cell !!! > Specifying only cutoff in Electrode AND Scattering calculations might > lead to problems !! > > So I assume this has something to do with the k-grid of the calculation > (remember I'm performing a Gamma-point only test). > > Is my assumption correct? Does anyone have any ideas of how to deal with > this problem? > > I attach the input and output files I'm using, so you can check them out. > > Thanks in advance. > > Sebastián Caicedo Dávila > Bionanoelectronics Research Group > Universidad del Valle > Cali-Colombia >
