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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111016/fe189656/attachment.htm