next up previous contents
Next: Relativistic calculation Up: Generation of pseudopotential Previous: Partial core correction   Contents

Restart

As discussed above, a trial and error is needed to generate optimum pseudopotentials. However, all electron calculation prior to the pseudopotential generation requires a considerable computational time for an atom with a large atomic number. Therefore, it is desirable to reduce the computational time that results of the all electron calculation are stored in a file and skip the all electron calculation when we regenerate pseudopotentials in different parameters. To do this, two keywords, System.UseRestartfile and System.Restartfile, are available. The details are as follows:


next up previous contents
Next: Relativistic calculation Up: Generation of pseudopotential Previous: Partial core correction   Contents
2011-09-28