[CP2K-user] [CP2K:19634] KS energy is an abnormal value (NaN/Inf).

[Raymond Amador]

Good morning everyone,

I have been encountering somewhat of an odd problem on CP2K on both Piz 
Daint and LUMI, whereby the following error message is displayed:

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                KS energy is an abnormal value (NaN/Inf).         
    *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                     
qs_ks_methods.F:888 *
 *******************************************************************************

I first got the error message running some MD simulations, and then decided 
to just try a simple geometry optimization, and the problem still 
persisted. I have tried playing around with the convergence parameters and 
the basis set size, and, after around 15 OPTIMIZATION STEPS or so, the 
error prints.

Would anyone know how to solve this issue? Attached are the input and 
output files as well as the submission script on LUMI.

Thanks and best regards,
Ray

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