[CP2K-user] [CP2K:20310] ADMM and stress tensor

[Arthur France-Lanord]

Hi, 

Using cp2k 9.1, I'm performing a PBE0 calculation using the ADMM 
approximation (ADMM_PURIFICATION_METHOD MO_DIAG) and OT. I'm seeing some 
weird numbers on the stress tensor components (STRESS_TENSOR ANALYTICAL), 
although when comparing to a PBE calculation, forces seem reasonable. 

In this version, is there an analytical implementation of the stress tensor 
for ADMM? According to https://github.com/cp2k/cp2k/pull/1647 there should 
be, but I'd rather check. 

thanks, 
Arthur


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