How do I set the energy shift and the split norm?
What values for the energy shift and the split norm should I use?
The energy shift and split norm value are tuned using their tags that you can find explained in the
manual.
By decreasing in the energy shift more extented orbitals are generated and vice versa.
The split norm value is used to modify the tail of the second ZETA’s function of your basis set.
For production calculations we suggest to use a smaller-than-default (0.02 Ry = 272 meV) value of the energyshift, possibly below 100 meV.
The splitnorm value defines the second function and as such can be use optimized once the external radius has been fixed. We suggest to try to use the default value and in case, eventually, change it in order to tune your basis set accordingly to the physical property you are interested in.