DENSITY_PROPAGATION with the AUXILIARY_DENSITY_MATRIX_METHOD
flosch... at gmail.com
Wed May 6 10:50:55 UTC 2015
A few remarks on your input.
You are running ehrenfest dynamics which is not what you want. For spectra you need rt_propagation. This will speed up your calculation as no forces are required. Furthermore integrals only need to be computed at the very first step and afterwards are read from memory. Its mor than a factor of 2 at least in speed.
I doubt eps_schwarz needs to be so low. Try 10e-7. This should still be accurate but again faster rtp steps.
Would be nice if you could post timings with these settings.
More information about the CP2K-user