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

[yghua... at gmail.com]

Dear Thomas: 

Many thanks for your help! 
I found the reference paper about the Peintinger all-enectron basis sets.  
But I can not find the basis set file in the lib of cp2k. 
Could you help to point out how can I get the basis file?

Best regards, 

YGH

在 2019年2月14日星期四 UTC上午8:54:44，tkuehne写道：
>
> 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. 
>
> Best, 
> Thomas 
>
> Am 14.02.2019 um 09:42 schrieb yghu... at gmail.com <javascript:>:
>
>
> 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
>
> <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
> Germany
> tdk... at mail.upb.de <javascript:>
> +49/(0)5251/60-5726
>
>
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