[CP2K-user] [CP2K:21892] RI-RPA

[Diganta Dasgupta]

Greetings,

I am attempting to perform a single-point RPA calculation on a system of 
128 water molecules using *cc-TZ / RI-TZ* (primary and auxiliary) basis 
sets together with *GTH-PBE pseudopotentials*. However, the calculation 
consistently crashes with the following error : : CPASSERT failed -  
 mp2_ri_2c.F:1441. The attched folder has the relevant files for such a 
run. I have tried altering the MGRID cutoff and the EPS and MEMORY settings 
— but the error persists. As I am still relatively new to this, I may be 
overlooking something obvious. Any guidance is greatly appreciated. 

Best regards,
Diganta

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