There are some important points that have to be considered when PPs for d-elements are constructed:
RCLOC = 1.2-2.0 (atomic units)RCLOC must be smaller than half the nearest neighbor distance. This is generally sufficient. Matter of fact, the smaller RCLOC the better, but too small RCLOC often result in ghoststates.
ICORE = 3has to be added to PSCTR and the line
3 0.5 7 2.2 7 2.2or
3 0.5 23 2.2 23 2.2has to be added to the description section of the PSCTR file (V_RHFIN has to be changed as well). In the second case the -PP will be non-norm conserving. Often this is sufficient for a good description of the -part. The only disatvantage of this procedure is that it results in and like ghoststates very often.
1 0.3 15 2.4 23 2.7 1 2.0 15 2.4 23 2.7This results in small deviations in the logarithmic derivatives at negative energies, but a better description of the logarithmic derivatives will result in ghost states near the semi core -states.
The only straight forward solution to this problem is to treat the -states as valence states. Frequently it is not possible to construct an accurate PP for the states without doing so. For spin polarized calculations it is always necessary to treat the states as valence states.