[Pw_forum] BN polarization
swapnil chandratre
swapnil.chandratre at gmail.com
Mon Oct 17 01:22:24 CEST 2011
Should I provide the input script ?
On Sun, Oct 16, 2011 at 6:21 PM, swapnil chandratre <
swapnil.chandratre at gmail.com> wrote:
> Hi,
>
> I am trying to calculate the polarization developed in BN on application of
> uniform strain. I perform scf and when I implement nscf, i get the following
> error, can anyone suggest how to rectify this error, I tried couple of other
> k points grid as well.
>
> =================================================
> POLARIZATION CALCULATION
> !!! NOT THOROUGHLY TESTED !!!
> --------------------------------------------------
>
> error: translated G= -7.9872523452569705E-002 -4.6114422721026151E-002
> 0.000000000000000 with crystal coordinates 0
> -1
> 0 corresponds to ng= 0 but G(ng)=
> 2.3840890707246431E-318 0.000000000000000
> 2.6154902494896244E-316
> probably because G_par is NOT a reciprocal lattice vector
> Possible choices as smallest G_par:
> i= 1 G= 0.000000000000000 0.000000000000000
>
> 0.000000000000000
> i= 2 G= 0.000000000000000 0.000000000000000
>
> -0.1666666666666667
>
>
>
> --
> Regards,
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
> (M)-713-294-9546
>
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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