Hi all, recently, I try to do the crystal relaxation calculation under exter electric field, however, i get some problems: 1. do we need to set the "startingwfc" from file, or just as from the atomic 2. when i do the relaxation, i get the error as follows: error: translated G= 0.00000000000000 0.00000000000000 -0.999999999833333 with crystal coordinates 0 0 -1 corresponds to ng= 2 but G(ng)= 0.00000000000000 0.00000000000000 -0.716486350935015 probably because G_par is NOT a reciprocal lattice vector Possible choices as smallest G_par: any one can share your experience or suggestion with me, thanks so much, regards, -- Yours Regards, chenjie GU EEE,Nanyang Technoligical University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101106/f717ebe6/attachment.htm
