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


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