[CP2K:4184] augmented basis sets and cholesky issues

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Nov 14 08:35:38 UTC 2012


if you are running a condensed phase system (or just a very
large molecule) augmented basis sets cause problems of
overcompletness. The overlap matrix gets illconditioned and
for example the Cholesky decomposition fails.
What can you do:
  and tune EPS_EIGVAL to a good value for your application
  (same input section)
  This is what is usually done in QC codes
- Augmented basis sets are often not needed in condensed
  systems (the overcompletness is a hint), maybe it is better
  to use triple zeta or higher. Surfaces are tricky as they
  have both types of environments.
- MOLOPT basis sets. They were developed to have diffuse 
  components in the basis and at the same time still have
  a well conditioned overlap matrix (see BASIS_MOLOPT)


Juerg Hutter

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Noam Bernstein 
Sent by: cp... at googlegroups.com
Date: 11/13/2012 07:20PM
Subject: [CP2K:4184] augmented basis sets and cholesky issues

Hi - I'm trying to switch from a DZVP basis to the an augmented
version, specifically aug-DZVP-GTH from the GTH_BASIS_SETS
file in the cp2k/tests/QS directory.

1. Is there a better, or more standard, augmented double-zeta basis I could use? 
2. When I do use this basis (instead of DZVP-GTH-BLYP), I get this error

 *** 12:13:15 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor *** 
 *** 0  err=-300 condition FAILED at line 102                              ***

 ===== Routine Calling Stack =====  

           11 cp_fm_cholesky_decompose
           10 make_full_all
            9 make_preconditioner
            8 prepare_preconditioner
            7 init_scf_loop 
            6 scf_env_do_scf
            5 qs_energies_scf
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K 
 CP2K| condition FAILED at line 102
 CP2K| Abnormal program termination, stopped by process number 0

What if anything can I do about this?  The positions come from an
 MM calculation.  Do I have to switch to a different preconditioner?
Is this likely to be an issue with the (well equilibrated) MM initial

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