[Pw_forum] BN polarization

[swapnil chandratre]

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
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