Keywords: pseudo-gen

Next: 2.4 Checking for transferability Up: 2 Step-by-step Pseudopotential generation Previous: 2.2 Type of pseudization Contents

## 2.3 Generating the pseudopotential

As a first step, one can generate AE Kohn-Sham orbitals and one-electron levels for the reference configuration. This is done by using executable `ld1.x`. You must specify in the input data:

> atomic symbol,
> electronic reference configuration,
> exchange-correlation functional (default is LDA).

A complete description of the input is contained in the documentation. For accurate AE results in heavy atoms, you may want to specify a denser radial grid in r-space than the default one. The default grid should however be good enough for PP generation.

Before you proceed, it is a good idea to verify that the atomic data you just produced actually make sense. Some kind souls have posted on the web a complete set of reference atomic data :

> `http://physics.nist.gov/PhysRefData/DFTdata/`

These data have been obtained with the Vosko-Wilk-Nusair functional, that for the unpolarized case is very similar to the Perdew-Zunger LDA functional (this is hte LDA default).

The generation step is also done by program `ld1.x`. One has to supply, in addition to AE data:

> a list of orbitals to be pseudized, with pseudization energies and radii,
> the filename where the newly generated PP is written,

plus a number of other optional parameters, fully described in the documentation.

Next: 2.4 Checking for transferability Up: 2 Step-by-step Pseudopotential generation Previous: 2.2 Type of pseudization Contents