[CP2K-user] Abnormal temperature increase during AIMD (PBE+6-311++g**)

[yghua... at gmail.com]

Dear all: 

When I try to test the AIMD running of condensed water, with PBE-XC 
and 6-311++g**  basis sets, the simulations always stop at several hundreds 
steps with a *sudden temperature increase* and* the error *message as : 

 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
 *** 0  :: err=-300 condition FAILED at line 100           

I have followed the suggestions existing in several posts, to use CSVR with 
very short TIMECON (5); use SCF_GUESS ATOMIC; try different PRECONDITIONER; 
try different Minimizer of OT. But the problem is not resolved...

If the number of basis of 6-311++g** is *over full*,* is there any 
suggestion, which basis set is suitable* for water with core electrons?

The input is attached. 

Thanks for any response!

Best regards, 

YGH

[image: output.png]

[image: ener.png]

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