[CP2K-user] [CP2K:18311] Re: Severe convergence issues with heme

[Dragoon]

Same problem here. Occurred for multiple systems. This happens after I 
switch from CPU (docker/latest) to GPU (using the Nvidia image). 
Where this happens seems to be random. On first run this happens after 1693 
NVT steps. After I restart from step 1600, it fails again after 1779 steps. 
The only change is that I switched from CG to DIIS for the OT SCF. The 
output is like in the following 

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    2.8     0.00000512     -2601.2351480906 
-2.60E+03
     2 OT DIIS     0.15E+00    1.4     0.00000322     -2601.2351523687 
-4.28E-06
     3 OT DIIS     0.15E+00    2.1            NaN          
 -2601.2351551468 -2.78E-06

Any help is appreciated.
Zhuoran

在2023年1月6日星期五 UTC-5 07:38:44<krieger... at googlemail.com> 写道：

> Dear CP2K users,
> I am running CP2K calculations for the heme group and I am completely 
> destroyed as calculations that worked months ago now give the error " KS 
> energy is an abnormal value (NaN/Inf).". I have used EXACTLY the same 
> input file as before so I don't have any clue how to debug! I'll submit 
> input, structure and output. 
> For other structures I get an error for the Poisson solver that leads to 
> diverging energy.
>
> Thanks in advance,
>
> Lukas
>

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