[CP2K-user] [CP2K:18724] The Extrapolation in NEB calculation

[StealFox]

Dear CP2K users and developers:

I am investigating the oxygen transport path in perovskite with CI-NEB. In 
order to consider DFT+U and generate “.model” file, I have to give up 
K-point and build a big cell with 250 atoms.

I set 9 REPLICA. My computer doesn’t have enough memory(My computer only 
has 256G).

 So I set the NPROC_OF_REPLICA 36 and run with 108 MPI processes 
(cp2k.popt). The 9 REPLICA points will run SCF in three groups, like (1, 2, 
3),(4, 5, 6),(7, 8, 9). I find that the program can’t use EXTRAPOLATION of 
each REPLICA, but with the previous groups...For example, when the program 
finished the group (1, 2, 3), the group (4, 5, 6) will use the 
EXTRAPOLATION method with ASPC, even if the group (4, ,5, 6) is calculated 
SCF for the first time in this mission.

This operation make SCF no convergence when calculating TS points (it can 
converge when calculating the single-point energy).

I turned off EXTRAPOLATION and everything was fine. But without 
extrapolation, it was too slow. The program has made many meaningless SCF 
calculation.

What can I do? Or is there any suggestion to speed up the NEB calculation?

Thanks in advance!

 

Best

Chenxiao wang


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