Dear piquini,

The problem is that you tried to use SPINLOCK in a two-component basis. This doesn't make sense because spin is not a good quantum number with TWOCOMPON. Removing SPINLOCK, I had no problems doing the first SCF cycle.

Dear R. Zosiamliana,

Kindly consider chapter 10 of the CRYSTAL23 manual.

Here is a nice paper for the SCF (spin-current fan) inside you!

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.96.076604

Dear LUXiu,

For 1, one can mix basis sets and pseudopotentials with SOC, as with a regular SCF calculation, with the usual caveats (e.g. small basis set on some elements and large on other elements can lead to basis set superposition errors, etc...).

For 2, Philipp Christiansen's page, containing the valence basis sets, appears to be temporarily down. But, one can also access the basis sets from the paper, as you have correctly done, or from basis set exchange https://www.basissetexchange.org, under the name "CRENBL"/"CRENBS".

Alternatively, for Neodymium, (although this pseudopotential is not part of the internal library), a pseudopotential with spin-orbit operator is available from this paper from the Stuttgart-Cologne group https://pubs.aip.org/aip/jcp/article-abstract/90/3/1730/95906/Energy-adjusted-ab-initio-pseudopotentials-for-the. Associated valence basis sets are available on the CRYSTAL website https://www.crystal.unito.it/Basis_Sets/neodymium.html.

The keyword that allows to obtain the dielectric function as a function of photon energy is DYNAMIC. See sec. 10.2.2. Other optical parameters can also be derived. That being said, I do agree that the documentation can be improved.

Hi Xavier,

In CRYSTAL23, symmetry has been introduced as a default option for the integrals calculation for response properties.

But there are some problems, as in your calculation.

We can solve the problem by inserting the keyword NOINTSYM in the INTCPHF block of your input.

Hope the calculation is a success!