[CPMD-list] WANNIER CODE WARNING

[Jiten]

Hai Alex,

Thanks a lot for your comment. I use the Trouller Martin PP with BLYP. Does
the WARNING still have serious problem in my calculations.
It seems that the WANNIER TYPE is taken by default RESTA instead of
VADERBILT though VANDERBILT is the default options as per the mannual. Could
I use WANNIER TYPE VADERBILT with Trouller Martin PP type.

Any more comments,

Sincerely,

Jiten
----- Original Message ----- 
From: "Axel Kohlmeyer" <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
To: <cpmd-list at cpmd.org>; "N. Jiten Singh" <jiten at postech.ac.kr>
Sent: Saturday, October 11, 2003 9:03 PM
Subject: Re: [CPMD-list] WANNIER CODE WARNING


> 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.
>
>