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 situations a DM file from previous run can be used as an initial approximation to a new calculation. Sophia On Fri, May 22, 2009 at 10:56 AM, Heiko Dumlich <heiko.duml...@fu-berlin.de>wrote: > 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 new calculation you start with the new parameter will have to converge > with the new parameters you inserted, but this can be quite fast, depending > on the changed parameters. > > Other possible files you can use are flag with UseSave... . Set it to true > and have the file of the old calculation in your folder for the new run and > the files will be read. > > You can use the .CG file, which saves the CG steps of a relaxation run. > (doesn't improve relaxation runs too much from my experiences) > > The .XV or .ZM files for the atom positions. (mainly to save copy and paste > work after relaxation runs) > > The .DM file for the density matrix. (Improves convergence by the most) > > And the .LWF file for the localized wave functions. > > To have "as much as possible information read" use the UseSaveData option. > > Best Regards > > Heiko > -- Sophia
