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.1-3
- BLPS files generated in our group can be found on github: https://github.com/PrincetonUniversity/BLPSLibrary
- 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
- 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.4
These potentials were fit only to bulk and vacancy DFT data and are slightly better than Potentials A and B in their response to strain fields in bulk environments. However, these do not perform well at surfaces. Use at your own discretion! Also note that you must run these with “pairstyle = eam/alloy” (see LAMMPS documentation for details).
Potential A’ : This is based on Fe Potential 4 from Mendelev et al. (Philos Mag 11, 3977 (2003)) and fit only to bulk and vacancy data from DFT.
Potential B’ : This is based on the Fe potential from Ackland et al. (J Phys: Condens Mat 16, S2629 (2004)) and fit only to bulk and vacancy data from DFT.
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.
- C. Huang and E. A. Carter, “Transferable local pseudopotentials for magnesium, aluminum and silicon,” Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF
- C. Huang and E. A. Carter, “Nonlocal orbital-free kinetic energy density functional for semiconductors,” Phys. Rev. B, 81, 045206 (2010). Online PDF
- 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
- 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). EAC-142