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:

• System.UseRestartfile For an atom with a large atomic number, all electron calculation requires a considerable computational time. So, it is needed to reduce the computational time, when optimal cutoff radii of pseudopotentials is determined in a trial and error. If the keyword, System.UseRestartfile, is specified as YES, a restart file which contains informations of all electron calculation is used in order to skip all electron calculation. If there is no restart file, a restart file is generated in case of System.UseRestartfile=YES.
• System.Restartfile If System.UseRestartfile=YES, then the name specified by the keyword, System.Restartfile, is refered to as a restart file.