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


On Fri, May 22, 2009 at 10:56 AM, Heiko Dumlich

> 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


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