[Pw_forum] do the relaxation under external electric field

chenjie gu archygu at gmail.com
Sat Nov 6 09:22:59 CET 2010


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
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