All electron calculation

In this section, keywords for the all electron calculation are explained. These keywords discussed here are important for all calculations, since both the generations of pseudopotentials and pseudo-atomic orbitals are based on the all electron calculation. The list of keywords and some comment for the all electron calculation are as follows:

1. xc.type Choose GGA or LDA
2. total.electron Give the total number of electrons. It is also possible to give the number of electrons corresponding to not only a neutral atom, but also a positive or negative charged atom.
3. grid.xmin Set grid.xmin ($r_{\rm min}$(a.u.)=exp(grid.xmin)), where $r_{\rm min}$ is the minimum radius from which radial differential equations are solved to a distant. An appropriate value for grid.xmin is -7.0 from H to Kr, and -8.0 for heavier atoms.
4. grid.xmin Set grid.xmin ($r_{\rm max}$(a.u.)=exp(grid.xmax)), where $r_{\rm max}$ is the maximum radius from which radial differential equations are solved to the origin. An appropriate value for grid.xmin is 2.5 to 4.0, but could depend on whether there are delocalized states.
5. grid.num Set the number of grids to solve radial differential equations. A larger number of grids gives a higher degree of accuracy, while the computational time increases. An appropriate value for grid.num is 3000 to 12000. For heavier atoms, the use of a larger number of grids is better to achieve a reliable calculation.
6. grid.num.output It is possible to change the number of grids for $r$ in output files by the keyword, grid.num.output, although the actual calculation is performed using grid.num. Usually, we use 2000 for it.
7. scf.maxIter Set the maximum number of SCF iteration.
8. scf.Mixing.Type Choose a method for charge mixing. Either simple or GR-Pulay is available. In most cases, the simple mixing scheme is enough to achieve a sufficient convergence.
9. scf.Min.Mixing.Weight Set the minimum mixing weight.
10. scf.Max.Mixing.Weight Set the maximum mixing weight.
11. scf.Mixing.History Set previous SCF steps for charge mixing in GR-Pulay method.
12. scf.Mixing.StartPulay Set a SCF iteration number from which GR-Pulay starts.
13. scf.criterion Set scf.criterion. At least 1.0e-10 for the keyword should be chosen for a convergent calculation.