Gani Annaberdiyev
Gani Annaberdiyev
Per @jtkrogel 's suggestion, I looked at the above stat.h5 file "by hand" and summed up the density for one spin channel. The norm I got is 0.999999. So, it...
Hi Fabien, As far as I know, a small-core Ga ECP is not a top priority item at the moment for ccECPs. I know the Stuttgart group has a [Ne]-core...
Hi Roman, The recent focus for ccECPs has been rare-earth elements, and I am not aware of any efforts on Ru ccECP. I agree that the Ru element is of...
@bkincaid256 Thanks for the push. I agree with @prckent that if there is a significant change in the total energies, it needs to be publicized. For example, some time ago,...
OK, so if the local channel changes are only in Al and Si, and if the transferability improvement in Si is also marginal, I am inclined towards keeping them unchanged...
I want to add that the reference states listed in the header files being different from the ground state is not a bug per se. There were a few reasons...
Also, the `*.man` files should be deleted for these cases, as they are latex-type files only.
The cutoff values given in the `*.xml` files are not used in qmcpack so I don't think it matters and it shouldn't become just Coulomb. For all ccECPs, the cutoffs...
The reason for having different non-local components in the quantum chemistry formats vs `*.upf` files is that the former is a semi-local (SL) potential while the latter is a transformed...