Bulk-derived local pseudopotentials (BLPSs)
We have developed BLPSs for a variety of main group elements. They are local pseudopotentials with good transferability and accuracy, compared against nonlocal pseudopotentials. The procedure for building these BLPSs1 and their quality have been discussed in detail in Refs.   .
Our BLPSs are generated using the LDA exchange-correlation functional (Perdew-Zunger-Ceperley-Alder) and the GGA exchange-correlation functional (Perdew-Burke-Ernzerhof) with no spin-polarization and are presented in two versions:
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 to reproduce. Those outputs are generally named *_DEN.
ii) Convert the unformatted density file (*_DEN) to a formatted file (output the bare 3D data - one column) using the cut3d program in a normal ABINIT package, then name it "refden.in"
iii) In order to run the modified ABINIT code, five files are needed: "*.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.6
Any questions about this code: Ask Steven Xia (jxia (at) princeton.edu).
Description of the formats:
*.lda.lps files: the first seven lines are used by ABINIT. The potential starts from the eighth line all the way to the end, with the format as ‘line index, radial coordinate, potential’ for each line, all in atomic units.
*.lda.recpot files: the ‘START COMMENT … END COMMENT’ part is used by CASTEP code. The next line with ‘3 5’ is also for CASTEP. The next line is the outermost q value of the uniform radial mesh. The following lines are the potential, V(q), in which the first data point is defined as V(q)+4*pi*Z/q^2 (equation (3) in Ref. ), where Z is the pseudo-atom charge (e.g. Z=3 for aluminum). The rest of the data are just the V(q). All are in units of eV and Angstrom.
1. C. Huang and E. A. Carter, "Transferable local pseudopotentials for magnesium, aluminum and silicon," Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF
2. C. Huang and E. A. Carter, "Nonlocal orbital-free kinetic energy density functional for semiconductors," Phys. Rev. B, 81, 045206 (2010). Online PDF
3. J. Xia, C. Huang, I. Shin, and E. A. Carter, "Can Orbital-Free Density Functional Theory Simulate Molecules?," J. Chem. Phys., 136, 084102 (2012). Online PDF
4. G. Ho, V. L. Ligneres, and E. A. Carter, "Introducing PROFESS: A new program for orbital-free density functional theory calculations," Comp. Phys. Comm., 179, 839 (2008). Online PDF
5. L. Hung, C. Huang, I. Shin, G. Ho, V. L. Ligneres, and E. A. Carter, "Introducing PROFESS 2.0: a parallelized, fully linear scaling program for orbital-free density functional theory calculations," Comput. Phys. Commun., 181, 2208 (2010). Online Link (doi: 10.1016/j.cpc.2010.09.001)
6. B. Zhou, Y. A. Wang, and E. A. Carter, "Transferable Local Pseudopotentials Derived via Inversion of the Kohn-Sham Equations in a Bulk Environment," Phys. Rev. B, 69, 125109 (2004). Online PDF