This page gives hints on how to set parameters for a calculation with a positron in the system with the ABINIT package.
The lifetime of a positron, its annihilation rate and other associated properties can be computed, using the self-consistent two-component DFT formalism, including force and stress computation (and thus relaxation), LDA and GGA, wirhin norm-conserving pseudopotentials as well as PAW approach [Wiktor2015].
Doppler broadening can also be computed. The details of the way to perform such calculations are given in the description of the positron input variable, as well as in the tutorial on electron-positron annihilation.
Related Input Variables¶
- positron POSITRON calculation
- ixcpositron Integer for the eXchange-Correlation applied to the electron-POSITRON interaction
- posdoppler POSitron computation of DOPPLER broadening
- posnstep POSitron calculation: max. Number of STEPs for the two-component DFT
- posocc POSitron calculation: OCCupation number for the positron
- postoldfe POSitron calculation: TOLerance on the DiFference of total Energy
- postoldff POSitron calculation: TOLerance on the DiFference of Forces
Selected Input Files¶