[CP2K-user] Initalization costs too much time in CeO2 AIMD calculation

[Marcella Iannuzzi]

The direct comparing  of systems with different electronic properties is 
not straightforward.
There is no strong reason to expect the same behaviour. 
CeO2 is known to be a difficult case,  see the  the literature. You might 
need to adapt the model.

Without output and timings it is anyway hard to say something and give 
advise. 
Do you restart the MD reading the wavefunction from the restart file as 
initial guess?

Kind regards
Marcella


On Saturday, September 5, 2020 at 5:02:20 AM UTC+2 dm... at gmail.com wrote:

> Hi,
> I started an AIMD calculation of CeO2(110) slab, including 144 atoms and 
> 2016 electrons. With current configuration, it costs more than 300s for one 
> MD step. Compared to another system, Pd20 cluster on TiO2(110), including 
> 451 atoms and 3810 electrons, with the same DFT configuration, it costs 
> about 100s for one step. I'm using cp2k 7.1, OT method and ASPC as 
> extrapolation method, and i found that it only cost less than 30s for SCF 
> converged, yet 200s needed to start next MD step.
> Is there any problems with CeO2 systems or my input files?
> Thanks!
>
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