Generally there isn't much to change. You can however, play with performance by selecting different diagonalizers and choosing only to calculate a subset of the eigenstates (generally a lot of states will not be populated, and hence there is no need to calculate all of them).
Check out these flags: NumberOfEigenstates Diag.Algorithm The MRRR algorithm is quite fast, but may in some cases not be as precise as D&C, you should test and verify. Please note that NumberOfEigenstates only influences some of the diagonalization algorithms (they are specified in the manual). 2017-10-30 19:03 GMT+01:00 I. Camps <[email protected]>: > Hello, > > I would like to know how to use SIESTA for system with (almost) a thousand > atoms. At this time, my system is molecular and have 850 atoms, but this > number will be increased. > > When I ask "how to use", I mean, what flags should be set up in the input > file. > > Note: My SIESTA is compiled with MPI. > > []'s, > > Camps > -- Kind regards Nick
