[CP2K-user] The calculation speed of SCAN

[zh...@gmail.com]

Dear all,

Now I am calculation bulk water using SCAN (BOMD). According to the 
literature, the energy cutoff of SCAN is 1200 Ry, which is much higher than 
PBE+D3 (500 Ry).

My system is 64 water molecules in a cubic box. 
Using 24 CPUs, the speed of SCAN is ~ 50 s/step that is much slower than 
PBE+D3 (~ 9 s/step). I have experience on SCAN using VASP that won’t cost 
much more time than PBE.

Can anyone share the experience on SCAN, especially for the calculation 
speed and acceleration of calculation?

The attachment is my input file.

Best,
Ke


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