[SIESTA-L] using files of a previous run

Dear Siesta users, I have converged results for a big system of 300 atoms. Now if I change one of the lattice parameters, and do a new calculation, what files of the previous run I can use safely? If I use the previous DM file for the new calculation, the new calculation will start from a well-con

Re: [SIESTA-L] using files of a previous run

Dear Sophia, which lattice parameter/s did you change ? This is important, because depending of the parameter you change it might make sense to reuse the old DM file or not reuse it. Also it matters how much you change it. After a while you will get a feeling, when it does make sense. The ne

Re: [SIESTA-L] using files of a previous run

Hi Heiko, Thank you very much for the quick response. I want to apply 1% strain in x-direction and relax in y and z directions. The structure is non-periodic in y, z directions (for which I have vacuum in those two directions). I know about the UseSave... option. I wanted to know in what situat

Re: [SIESTA-L] using files of a previous run

Dear Sophia, As far as I know you cannot use a previous DM file if you change lattice vectors. You can only re-use it if lattice vectors remain the same. Regards, Natalia From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [siest..