On Mon, 2011-01-17 at 05:29 +0100, Mike Turchenkov wrote: > Hello, I need to start trial run just to produce output files such as > siesta.STRUCT_OUT without real calculation.
If I am not mistaken, STRUCT_OUT file is created *after* completing at least one CG or MD step, i.e. after SCF has converged. > I use supercell block in that trial run just to get supercell as one > sell in a normal run. > I tried to set > > MD.NumCGsteps 0 > ON.MaxNumIter 0 > MaxSCFIterations 0 '0' means no limits. Use '1' if you need to limit the whole cycle to only one step. Groeten - Regards - Pozdrowienia, Bartek
