[CP2K-user] [CP2K:18325] DFTB NPT_I AIMD Error CPASSERT failed

[Dobromir A Kalchevski]

Hello,

I'm trying a DFTB NPT_I calculation and I used the tutorial 
(https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) to set it up. I 
get the following error after the 0-th step in the .ener file:

Writing TRAJECTORY 1_0 to QD-pos-1.xyz

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                             CPASSERT failed                       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                   
pw/pw_grid_info.F:195 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            7 pw_grid_setup
            6 pw_env_rebuild
            5 qs_env_rebuild_pw_env
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

Can you please help me out ?

I am attaching the input and the geometry

Thanx in advance,
Dobromir

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