[Pw_forum] BN polarization
swapnil chandratre
swapnil.chandratre at gmail.com
Mon Oct 17 09:40:58 CEST 2011
Hi Paolo
Does it mean that instead of improving k points, i need to improve geometry
, or the unit cell dimensions, etc. Sorry if the question sounds too
immature.
On Mon, Oct 17, 2011 at 2:34 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> On Sun, 2011-10-16 at 18:21 -0500, swapnil chandratre wrote:
>
> > can anyone suggest how to rectify this error
>
> format the error messgae and it will look like a suggestion:
>
> > translated G= -7.987E-2 -4.6114E-002 0.0
> > with crystal coordinates 0 -1 0
> > corresponds to ng= 0 but G(ng)= 0.0 0.0 0.0
> > probably because G_par is NOT a reciprocal lattice vector
> > Possible choices as smallest G_par:
> > i= 1 G= 0.00 0.00 0.00
> > i= 2 G= 0.00 0.00 -0.1666666666666667
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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