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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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/20111017/5906fc56/attachment.htm
