You need to do only a post-scf single iteration with a dense
k-kmesh (option -newklist).
On Fri, 26 Feb 2016, Peter Blaha wrote:
Yes it is. However: either lapwso OR hf, not both together.
And: optic usually needs a very good k-mesh and for eps-1 (and E-loss)
eigenvalues up to high energies,
Yes it is. However: either lapwso OR hf, not both together.
And: optic usually needs a very good k-mesh and for eps-1 (and E-loss)
eigenvalues up to high energies, so hybrids will get expensive soon.
Am 26.02.2016 um 19:29 schrieb Laurence Marks:
Thanks, I thought so. It would be nice to have
Thanks, I thought so. It would be nice to have the relativistic terms for
low loss EELS.
As a follow up, is optic compatible with (full) hybrids?
On Feb 26, 2016 12:27, "Peter Blaha" wrote:
> No.
> For this you use the optic package. It gives the dielectric function,
> but also directly the lo
No.
For this you use the optic package. It gives the dielectric function,
but also directly the loss-function. And you can add SO to the
calculations if necessary.
Am 26.02.2016 um 18:34 schrieb Laurence Marks:
I suspect I know the answer, but I will ask anyway. Can Telnes be used
for low-l
I suspect I know the answer, but I will ask anyway. Can Telnes be used for
low-loss EELS (0-40 eV) with relativistic terms, or only core losses?
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