Why is that strange? The TSDE file does not exist, hence it starts diagon to calculate an initial guess for the Hamiltonian.
2015-04-22 8:07 GMT+02:00 邵德喜 <[email protected]>: > Dear everyone, > I’m sorry to disturb but something strange appears in the beginning of the > OUTPUT file just as follows: > > > siesta: ============================== > Begin CG move = 0 > ============================== > > outcell: Unit cell vectors (Ang): > 41.000000 0.000000 0.000000 > 0.000000 32.000000 0.000000 > 0.000000 0.000000 53.992152 > > outcell: Cell vector modules (Ang) : 41.000000 32.000000 53.992152 > outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 > outcell: Cell volume (Ang**3) : 70837.7037 > New_DM. Step: 1 > Initializing Density Matrix... > TRANSIESTA: No TS-DensityMatrix file found > TRANSIESTA: Initialization runs using diagon > > And in the end, the job is failed after a while. > > -- Kind regards Nick
