[CP2K-user] [CP2K:12392] CONVERGENCE FAILURE

[hut... at chem.uzh.ch]

Hi

for all electron calculations and GAPW you should use the 
"FULL_ALL" preconditioner.

regards

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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "ALEKOS SEGALINA" 
Sent by: cp... at googlegroups.com
Date: 10/21/2019 02:57PM
Subject: [CP2K:12392] CONVERGENCE FAILURE

Dear CP2K users, 

I am working with a charged molecule (perylene) with the CAM-B3LYP functional and unfortunately the SCF calculation does not converge. I am using libxc for the functional and I am working without pbc. I attach my inputs below. Can you tell me which parameters I should change to facilitate convergence? 

P.S. I am using cp2k 5.1

Thanking you in advance

Alekos  
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[attachment "CP2K.inp" removed by Jürg Hutter/at/UZH]