Bulk-derived local pseudopotentials (BLPSs) for magnesium, aluminum, and silicon
We have developed BLPSs for magnesium, aluminum, and silicon. They are local pseudopotentials with good transferability and accuracy, compared against nonlocal pseudopotentials. The procedure for building these BLPSs  and their quality have been discussed in detail in reference  .
Our BLPSs are generated using the LDA exchange-correlation functional (Perdew-Zunger-Ceperley-Alder), with no spin-polarization and are presented in two versions:
(3) Modified ABINIT code, which generates V_bulk(q) by inverting KS equations: LINK
i) Prepare KS density outputs of various crystal structures, for example, fcc, bcc, etc, calculated with a non-local pseudopotential that our local pseudopotential aims. Those outputs are generally named *_DEN.
ii) Convert the unformatted density file (*_DEN) to formatted file (output the bare 3D data - one column) using cut3d program in a normal ABINIT package, then name it "refden.in"
iii) In order to run the modified ABINIT code, 5 files are needs: "*.files" and "*.in" files to run ABINIT code, "refden.in" from ii), a trial local pseudopotential, and "param.in" file. One can download a sample: LINK
iv) The output file is named "res_vion.dat", which is V_bulk(q), from which one can obtain the atom centered ionic potential V_atom(q) in reciprocal space by dividing by the structural factor of each crystal structure.
Any questions about this code: Ask Isaac Shin (email@example.com) or Steven Xia (firstname.lastname@example.org).
Description of the formats:
*.lda.lps files: the first 7 lines are used by ABINIT. The potential starts from the 8th line all the way to the end, with the format as ‘line index, radial coordinate, potential’ for each line, all in atomic units.
 “Transferable local pseudopotentials for magnesium, aluminum and silicon”, Chen Huang and Emily A. Carter, Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF
 "Nonlocal orbital-free kinetic energy density functional for semiconductors," Chen Huang and Emily A. Carter," Phys. Rev. B, 81, 045206 (2010). Online PDF
 "Introducing PROFESS: A new program for orbital-free density functional theory calculations," Gregory S. Ho, Vincent L. Ligneres and Emily A. Carter, Comp. Phys. Comm., 179, 839 (2008). Online PDF