ABINIT Discussion Forums

I am interested in using the potential file that is output by abinit for further analysis and I want to make sure that I understand the file and it's contents. Currently when I integrate the contents of the file after multiplying by the proper charge density I still do not arrive at the proper value in the *.out file.

For example if I only consider the Hartree potential alone I intgrate to a value of exactly double what is shown in the *.out file. As another example when I only consider the XC part fo the potential I integrate to a value that is just about 4/3 larger than the value in the *.out file.

Where in the code can I find the routines that are used to carry out this integration? I would like to recreate these numbers in matlab to verify my understanding of these files and ensure I have not come across a bug in the abinit code.

The Hartree smells like
1) spin or
2) you have forgotten that each electron "pair" interaction should be counted only once

The XC is more delicate, there is some double counting in all the potentials between \int n * v and E_tot. Have a look at the book by Richard Martin http://electronicstructure.org/

For the routines, you will have to walk around in the source, in particular inside rhotov.F90 to find the H+XC subroutines. The energy calculations are in a separate set of subroutines (in particular one called... energy.F90).

grep will get you there.

Matthieu