Dear J Wei, Well, segmentation fault is never great news. If you start from scratch, TranSIESTA will first compute a SIESTA density matrix (SystemLabel.DM) and then the TranSIESTA density matrix (SystemLabel.TSDE), but only if you don't have a segmentation fault at the beginning of the calculation, as it seems to be your case. You could get this error due to the fact that your calculation requires more memory than what you have. As a first test, please use the same fdf input files but put the "SolutionMethod" flag to "diagon". Also, is it a parallel run ?
Best, Frederico. On Fri, Nov 20, 2009 at 10:38 AM, jw wei <[email protected]> wrote: > Dear SIESTA developers, > > I get the following error in a transiesta calculation with command > transiesta <aa.fdf> aa.out: Segmentation fault. > > I have check the out file, it end with the following messages: > New_DM. Step: 1 > Initializing Density Matrix... > TRANSIESTA: No TS-DensityMatrix file found > TRANSIESTA: Initialization runs using diagon > > InitMesh: MESH = 240 x 240 x 120 = 6912000 > InitMesh: Mesh cutoff (required, used) = 350.000 360.982 Ry > > > Why not have TS-DensityMatrix file ? I use the parameters of Fast > example in transiesta/Scat except some necessary correction. > before this calculation, i have run the Fast examples successfully. > Many thanks in advance for your help. > > yours > > J Wei >
