CPASSERT failed error

[Miguel RP]

Hello - I am attempting to perform an all-electron calculation in CP2K by changing the POTENTIAL keyword to ALL and applying the Gaussian and Augmented Plane Waves (GAPW) method. While the calculations initially run without issue, they consistently terminate with an error that is both frustrating and difficult to resolve...*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                 task_list_methods.F:180 *
 *******************************************************************************
At the beginning I thought It could be due to the processors grouping, so I reduced  the NGRIDSkeyword but I'm getting the same error again and again.

I attach the CP2K input and slurm files.

Thanks a lot in advance!

[Krack Matthias]

Hi

 

one problem with your input is that you are using basis sets optimized for GTH pseudopotentials instead of all-electron basis sets. Moreover, an EPS_DEFAULT value of 1.0E-3 is by far too large, try 1.0E-12.

 

Best

 

Matthias

 

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[Miguel RP]

Hi again - thanks a lot for the answer. 
Which all-electron basis sets would you recommend? For Oxygen atoms I'm using 6-311ppG2d2p and for Titaniumr I've tried so far TZVPP-MOLOPT-PBE; aug-cc-Q and def2-QZVP. Sadly, I'm facing again the same CPASSERT issue.