Keywords: pseudo-gen

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# 1 Introduction

When I started to do my first first-principle calculation (that is, my first2-principle calculation) with Stefano Baroni on CsI under pressure (1985), it became quickly evident that available pseudopotentials (PP's) couldn't do the job. So we generated our own PP's. Since that first experience I have generated a large number of PP's and people keep asking me new PP's from time to time. I am happy that "my" PP's are appreciated and used by other people. I don't think however that the generation of PP's is such a hard task that it requires an official (or unofficial) PP wizard to do this. For this reason I want to share here my (little) experience.

These notes are written in general but having in mind the capabilities of the `atomic` package, included in the QUANTUM ESPRESSO distribution (`http://www.quantum-espresso.org`). `atomic`, mostly written and maintained by Andrea Dal Corso and others, is the evolution of an older code I maintained for several years. `atomic` can generate both Norm-Conserving (NC) [1] and Ultrasoft (US) [2] PP's, plus Projector Augmented Waves (PAW) [3] sets. It allows multiple projectors, full relativistic calculations, spin-split PP's for spin-orbit calculations. For the complete description of the input of `atomic`, please refer to files `INPUT_LD1.txt` and `INPUT_LD1.html`.

Subsections

- 1.1 Who needs to generate a pseudopotential?
- 1.2 About similar work
- 1.3 Pseudopotential generation, in general

Next: 1.1 Who needs to Up: User's Guide for LD1 Previous: Contents Contents