[CP2K:9316] I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion. i have attechad input file and output file.

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Aug 21 09:48:59 CEST 2017


Hi

your SCF iterations did not converge. The code did then a MD step
with wrong forces and the new geometry was unphysical, which caused
the overlap matrix to be ill-conditioned.

Solution: First optimize your system using an ENERGY calculation.
Then restart from there your MD. Monitor the convergence of the
SCF for all MD steps.

regards

Juerg
--------------------------------------------------------------
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: Maiyel vaganan 
Sent by: cp... at googlegroups.com
Date: 08/19/2017 02:19PM
Subject: [CP2K:9316] I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion.  i have attechad input file and output file.






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