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 positrons and their annihilation rate can be computed, using the self-consistent two-component DFT, including force and stress computation, LDA and GGA, norm-conserving as well as PAW [Wiktor2015]. Doppler broadening can also be computed. The details of of the way to perform such calculations is given in the description of the positron input variable, as well as in the lesson 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¶