Thanks for your replay. But in other jobs, I noticed that no such words appeared. I just don't know what's the reason the job failed and have a fresh guess.
2015-04-22 14:13 GMT+08:00 Nick Papior Andersen <[email protected]>: > 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 >
