Implement surface dipole correction #405
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Added calculation of surface dipole to density_module.f90, along with call from get_H_on_atomfns and small change to grid_index to allow grid point positions to be a target. This does not yet include energy or force/stress calculations.
Input parameters now read, and small error corrected: the formula given by Bengtsson does not include an explicit shift to place the discontinuity in the vacuum, though it is implied (and should be there!).
This had not been kept up-to-date, so needed a fast-forward. Implementation wasn't quite right (difference between the two key papers) but is now complete. Just needs documentation.
Small changes to tidy up potential and output, and added outline documentation
davidbowler
added
area: main-source
The .gitignore file directs all Conquest_o* files to be ignored so Conquest_out.ref needs to be added with -f
tsuyoshi38
approved these changes
Feb 24, 2025
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Let me ask you one question.
The subroutines like get_band_density in density_module.f90 are also removed, since they are now done in PostProcess, I guess. Am I correct ?
The code for surface dipole correction looks good.
(Can we also treat "charged state" ? )
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Implement the surface dipole correction for slab calculations of Neugebauer and Scheffler (PRB 46 16067 (1992)) and Bengtsson (PRB 59 12,301 (1999)). Requires user to specify direction of surface normal and optionally location of dipole correction (in vacuum). Enables output of average electrostatic potential in specified direction (with or without dipole correction). Also added documentation and test for calculation with dipole.