Next:
Contents
Contents
Notes on pseudopotential generation
Paolo Giannozzi
Università di Udine
URL:
http://www.fisica.uniud.it/
giannozz
Contents
1 Introduction
1.1 Who needs to generate a pseudopotential?
1.2 About similar work
1.3 Pseudopotential generation, in general
2 Step-by-step Pseudopotential generation
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
3 A worked example: Ti
3.1 Single-projector, norm-conserving, no semicore
3.1.1 Generation
3.1.2 Testing
3.2 Single-projector, norm-conserving, with semicore states
3.3 Testing in molecules and solids
A. Atomic Calculations
A..1 Nonrelativistic case
A..1.1 Useful formulae
A..2 Fully relativistic case
A..3 Scalar-relativistic case
A..4 Numerical solution
B. Equations for the Troullier-Martins method
Bibliography
About this document ...
Filippo Spiga 2016-10-04