Keywords: pseudo-gen

Next: 2.1 Choosing the generation Up: User's Guide for LD1 Previous: 1.3 Pseudopotential generation, in Contents

# 2 Step-by-step Pseudopotential generation

If you want to generate a PP for a given atom, the checklist is the following:

- choose the generation parameters:
  1. exchange-correlation functional
  2. valence-core partition
  3. electronic reference configuration
  4. nonlinear core correction
  5. type of pseudization
  6. pseudization energies
  7. pseudization radii
  8. local potential
- generate the pseudopotential
- check for transferability

In case of trouble or of unsatisfactory results, one has to go back to the first step and change the generation parameters, usually in the last four items.

Subsections

- 2.1 Choosing the generation parameters
  - 2.1.1 Exchange-correlation functional
  - 2.1.2 Valence-core partition
  - 2.1.3 Electronic reference configuration
  - 2.1.4 Nonlinear core correction
- 2.2 Type of pseudization
  - 2.2.1 Pseudization energies
  - 2.2.2 Pseudization radii
  - 2.2.3 Choosing the local potential
- 2.3 Generating the pseudopotential
- 2.4 Checking for transferability