Database (2019) of optimized VPS and PAO for core level excitations

The database (2019) of fully relativistic pseudopotentials (VPS) and pseudo-atomic orbitals (PAO) which can be used for calculations of core level excitations in OpenMX. The VPS and PAO files were generated by ADPACK. The VPS and PAO files of elements with the underline are currently available. When you use these data, VPS and PAO, in the program package, OpenMX, then copy them to the directory, openmx*.*/DFT_DATA19/VPS/ and openmx*.*/DFT_DATA19/PAO/, respectively.

		E
		H																																																			He
		Li			Be																																	B			C			N			O			F			Ne
		Na			Mg																																	Al			Si			P			S			Cl			Ar
		K			Ca			Sc			Ti			V			Cr			Mn			Fe			Co			Ni			Cu			Zn			Ga			Ge			As			Se			Br			Kr
		Rb			Sr			Y			Zr			Nb			Mo			Tc			Ru			Rh			Pd			Ag			Cd			In			Sn			Sb			Te			I			Xe
		Cs			Ba			L			Hf			Ta			W			Re			Os			Ir			Pt			Au			Hg			Tl			Pb			Bi			Po			At			Rn
		Fr			Ra			A
					L			La			Ce			Pr			Nd			Pm			Sm			Eu			Gd			Tb			Dy			Ho			Er			Tm			Yb			Lu
					A			Ac			Th			Pa			U			Np			Pu			Am			Cm			Bk			Cf			Es			Fm			Md			No			Lr

Copyright of the database (2019)

The distribution of these data follows the constitution of the GNU General Public Licence. Moreover, the authors possess the copyright of the database. However, we cannot offer any warranty on these data.

Contributors

T. Ozaki (ISSP, Univ. of Tokyo)

References

T. Ozaki, Phys. Rev. B 67, 155108 (2003). APS
T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004). APS
T. Ozaki and C.-C. Lee, Phys. Rev. Lett. 118, 026401 (2017). APS