[Pw_forum] BN polarization

[swapnil chandratre]

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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