[CP2K-user] [CP2K:13292] xTB_coulomb CPASSERT error

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed May 13 19:45:48 UTC 2020


PBC require a careful treatment of long range Coulomb forces.
The Ewald method is the only method implemented in CP2K for
the xTB Hamiltonian to provide correct physics. 


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Stefano Ferrero" 
Sent by: cp... at googlegroups.com
Date: 05/13/2020 03:54PM
Subject: [CP2K:13292] xTB_coulomb CPASSERT error

Dear CP2K experts,
I am using the xTB method to optimize the cell parameters for an ice bulk and I encountered this problem:
The calculation runs only if I specify the DO_EWALD keyword in the input to replace the direct sum of Coulomb interactions.
Is there a particular explanation for that? Is it better (within the xTB framework) to calculate the electrostatics with the Ewald summation?
Thank you very much for your help!


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[attachment "ice_ih_bulk.out" removed by Jürg Hutter/at/UZH]
[attachment "ice_ih_bulk.inp" removed by Jürg Hutter/at/UZH]

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