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!

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.

Dear R. Zosiamliana,

Kindly consider chapter 10 of the CRYSTAL23 manual.

Hi Xavier, thanks for the question. Can you please provide your input and output?

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

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

No problem. Hope it helps.

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 piquini,

please provide your full input.