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

董明华 dmh19... at gmail.com
Sat Sep 5 03:02:19 UTC 2020

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?
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