Hi Gregorio you don't have any problem in the run, this unusual because of the large number of atoms in addition you calculated optical properties and band structure at the same time this requires a great time
On Thu, Nov 22, 2012 at 3:54 PM, Gregorio García Moreno <gjgar...@ujaen.es>wrote: > The optimization is running (I don't know slowly or quickly, it's depends). > Note, the max atomic forces and siesta E_KS energy decrease as a function > of cycles number (although there is some increases). > > I think it's ok (I didn't see the optimization parameters. But I think you > are using a high DM. tolerence (1.d-5) compared with a low MessCutoff. > I would recomend you to increase meshcutoff. > > Regards > Gregorio > > >> I am doing force minimization using SIESTA and my calculation is >> still running (more than 4 days) i think this is convergence problem. Can >> any one help me in this regard. I have attached mu output file. >> >> With regards >> hakkim >> > > -- > Gregorio García Moreno, PhD > Modélisation des Systèmes Complexes > LECIME UMR 7575, ENSCP Chimie Paristech > 11, rue Pierre et Marie Curie - 75231 Paris Cedex 05 > > -- *Nibras Mossa Umran* *PhD,Research Scholar * *Panjab University ** * *Chandigarh** * *I**ndia.*
