sparc-x / spms-psps

SPMS table of pseudopotentials

SPMS table of pseudopotentials

psp8 upf H 20 30																	psp8 upf He 27 32
psp8 upf Li 22 26	psp8 upf Be 22 26											psp8 upf B 22 29	psp8 upf C 31 38	psp8 upf N 32 38	psp8 upf O 34 38	psp8 upf F 33 37	psp8 upf Ne 24 28
psp8 upf Na 19 24	psp8 upf Mg 23 28											psp8 upf Al 9 14	psp8 upf Si 9 15	psp8 upf P 13 17	psp8 upf S 15 20	psp8 upf Cl 16 20	psp8 upf Ar 14 19
psp8 upf K 11 13	psp8 upf Ca 13 16	psp8 upf Sc 17 20	psp8 upf Ti 23 26	psp8 upf V 27 31	psp8 upf Cr 27 32	psp8 upf Mn 33 37	psp8 upf Fe 25 32	psp8 upf Co 26 31	psp8 upf Ni 29 34	psp8 upf Cu 32 35	psp8 upf Zn 27 30	psp8 upf Ga 29 34	psp8 upf Ge 22 25	psp8 upf As 27 30	psp8 upf Se 27 30	psp8 upf Br 11 14	psp8 upf Kr 19 22
psp8 upf Rb 7 9	psp8 upf Sr 10 13	psp8 upf Y 13 16	psp8 upf Zr 13 17	psp8 upf Nb 24 28	psp8 upf Mo 19 23	psp8 upf Tc 12 14	psp8 upf Ru 19 24	psp8 upf Rh 21 25	psp8 upf Pd 21 24	psp8 upf Ag 18 22	psp8 upf Cd 19 24	psp8 upf In 17 20	psp8 upf Sn 16 18	psp8 upf Sb 22 24	psp8 upf Te 22 25	psp8 upf I 9 14	psp8 upf Xe 10 12
psp8 upf Cs 13 15	psp8 upf Ba 8 11	psp8 upf La 15 18	psp8 upf Hf 12 15	psp8 upf Ta 14 17	psp8 upf W 13 16	psp8 upf Re 13 16	psp8 upf Os 14 16	psp8 upf Ir 13 17	psp8 upf Pt 17 21	psp8 upf Au 16 19	psp8 upf Hg 20 23	psp8 upf Tl 12 14	psp8 upf Pb 12 14	psp8 upf Bi 14 19

Brief

• Soft and transferable pseudopotentials from multi-objective optimization
• psp8 and upf formats
• Naming scheme: AtomicNumber_ChemicalElement_NumberValenceElectrons_min-rcore_max-rcore_NonlinearCoreCorrectionFlag_VersionNumber.psp8/upf
• PBE exchange-correlation functional
• Nonlinear core correction (NLCC) for most chemical elements
• Estimates of planewave cutoff (Ecut) in planewave calculations and mesh-size in real-space calculations for accuracies of 1e-3 Ha/atom and 1e-4 Ha/atom provided within the pseudopotential files. These are estimates. Actual spacing should always be determined by refining the mesh (or equivalently increasing Ecut) until desired error is achieved.
• Detailed results and comparisons for each chemical element available in SPMS_v1.0.pdf

License

• Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/)

Authors

• Mostafa Faghih Shojaei (GT)
• John E. Pask (LLNL)
• Andrew J. Medford (GT)
• Phanish Suryanarayana (GT, [email protected])

Citation

• https://doi.org/10.1016/j.cpc.2022.108594

Acknowledgement

• U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410