[CP2K-user] [CP2K:11266] Abnormal temperature increase during AIMD (PBE+6-311++g**)

Thomas Kühne tku... at gmail.com
Thu Feb 14 08:54:06 UTC 2019

Dear YGH, 

you may try the so called Peintinger condensed phase all-electron basis sets, 
which should be in the EMSL_BASIS. Otherwise, please contact me again. 


> Am 14.02.2019 um 09:42 schrieb 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, 
> <output.png>
> <ener.png>
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> <input.dat><output.png><ener.png>

Prof. Dr. Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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