The database (2006) of fully relativistic pseudopotentials (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.
The results (Z=1 to 92) of all-electron calculation were compared with
NIST Database,
and are in good agreement with them. 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.
PAO files in the the database (2004) should not be used for the VPS
in the database (2006) unless you understand well the content,
since semicore states included in several elements are different
from each other. Please keep the consistency in use of PAO and VPS.
