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Local Pseudopotentials

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 [1] and their quality have been discussed in detail in reference [1] [2].

Downloads

Our BLPSs are generated using the LDA exchange-correlation functional (Perdew-Zunger-Ceperley-Alder), with no spin-polarization and are presented in two versions:

(1) On a real space radial grid with the filename extension *.lda.lps, compatible with the ABINIT code.
 
(2) On a reciprocal space grid with the filename extension *.lda.recpot, compatible with the CASTEP code and PROFESS [3].
 
BLPSs in real space:
 
Mg           Al            Si            P            Ga            As            In            Sb
 
BLPSs in reciprocal space:
 
Mg           Al            Si            P            Ga            As            In            Sb

(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 (ishin@princeton.edu) or Steven Xia (jxia@princeton.edu).

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.

*.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 outmost 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 reference [1]), where Z is the pseudo-atom charge (e.g. Z=3 for aluminum). The rest of the data is just the V(q). All are in units of eV and Angstrom.

Reference

[1] “Transferable local pseudopotentials for magnesium, aluminum and silicon”, Chen Huang and Emily A. Carter, Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF

[2] "Nonlocal orbital-free kinetic energy density functional for semiconductors," Chen Huang and Emily A. Carter," Phys. Rev. B, 81, 045206 (2010). Online PDF

[3] "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