Database (2004) of VPS and primitive PAO

The database (2004) of pseudo potentials (VPS) and pseudo atomic orbitals (PAO), generated by ADPACK, which could be an input data of program package, OpenMX. The data of elements with the underline are currently available. If you want to use these data, VPS and PAO, in the program package, OpenMX, then copy them to the directory, openmx*.*/DFT_DATA/VPS/ and openmx*.*/DFT_DATA/PAO/, respectively. If you want to tune the shape, the number, and the cutoff radius of pseudo potentials and atomic orbitals, please try to make these by ADPACK.

		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 (2004)

The distribution of these data follows the constitution of the GNU General Public Licence. Moreover, the authors possess the copyright of the database (2004). We cannot offer any warranty on these data. However, if you report problems on these data to us, we will cooperate and work well as much as possible together with you to remove the problem.

Contributors

T. Ozaki (JAIST)
H. Kino (NIMS)

References

T. Ozaki, Phys. Rev. B 67, 155108 (2003). APS
T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004). APS