Dear all
I am wondering if I can calculate the absorption spectra for systems with
unpaired electrons, e.g. O2 molecule, in QE. It seems that the TDDFT modules
(both turbo_lanczos and turbo_davidson) do not handle spin-polarized
calculations, the GWW module don't either.
Could you please help
I've added an example on how to do the plot in the MgO example of the D3Q code,
note that it is not necessary to use any of the "anharmonic" features.
You will find it here:
https://github.com/anharmonic/d3q/tree/main/Examples/MgO
(https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-3197
After line 3718 of vdw-d3/core.f90, add the two following lines:
c6save=0.0d0
dc6ij=0.0d0
and recompile. It should fix your problem. Thank you for reporting this.
Paolo
On Fri, Aug 6, 2021 at 3:56 AM Yang Liu wrote:
> Dear QE community
>
> I am running QE6.8 on a Centos 7 system. The
I think there is an option in matdyn to do it, at least for the PhDOS,
check the header of matdyn.f90 for sine documentation. I've also
implemented it in the d3_r2q.x, I've not documented it anywhere yet, I
think, but I may provide an example if interested
--
Lorenzo Paulatto
On Wed, Aug 11, 202
Dear QE Users,
I am looking for an original Ref. for BFGS ion dynamics to cite in my
manuscript.
I am mentioning here a few but not sure to use them or not.
1. Refs. [6-9] from this paper:
https://aip.scitation.org/doi/10.1063/1.4905665
2.
https://www.wiley.com/en-sg/Practical+Methods+of+Optimiza