[CPMD-list] WANNIER CODE WARNING

[Axel Kohlmeyer]

On Sat, 11 Oct 2003 20:27:18 +0900  "N. Jiten Singh" wrote:

> To CMPD community,
> 
> Could anybody tell me the follwing error in the *.out file during CP Molecular Dynamics run with WA
NNIER WFNOUT LIST DENSITY
> 
> WANNIER CODE WARNING: GRADIENT FOR RESTA FUNCTIONAL IS GMAX=0.118E-02
> 
> Does it mean any serous error in the calculation.

hi!

are you using vanderbilt pseudopotentials?
if yes, then - to the best of my knowledge -
your wannier density is bogus, as the non-local
contributions to the density are not accounted
for properly. at least, this is the information
i got, when i tried to calculate wannier centers
from a simulation with vanderbilt USPPs.

hope this helps,
	axel kohlmeyer.

> 
> 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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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.