[CPMD-list] WANNIER CODE WARNING

[Juerg Hutter]

Hi

The default spreadfunctional used in CPMD is the
Vandebilt type. At the end of the calculation the
convergence wrt the Resta type functional is also checked.
For large cells both should be converged at the same time.
However, for typical applicayion this is not the case
and you get the warning.
This is not serious and you can ignore it.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sat, 11 Oct 2003, N. Jiten Singh wrote:

> To CMPD community,
>
> Could anybody tell me the follwing error in the *.out file during CP Molecular Dynamics run with WANNIER WFNOUT LIST DENSITY
>
> WANNIER CODE WARNING: GRADIENT FOR RESTA FUNCTIONAL IS GMAX=0.118E-02
>
> Does it mean any serous error in the calculation.
>
> Thanking in advance,
>
> Sincerely,
>
> N. Jiten Singh
>
> N. Jiten Singh
> Center for Superfunctional Materials
> Department of Chemistry
> Pohang University of Science and Technology
> San 31, Hyojadong, Namgu
> Pohang 790-784, Korea
> Phone : 82-54-279-5853 ( Lab )
> Fax : 82-54-279-8137 (or +82-54-279-3399)
> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
>
>
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