[Pw_forum] Born effective charge
m.abbasnejad at gmail.com
Thu Apr 7 09:28:20 CEST 2011
Trying to calculate the born effective charges of my case, the obtained
diagonalized principal values of effective charge tensor have imaginary
The system has been relaxed carefully using Perdew-Zunger ultrasoft
psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integration in
a 6×6×6 grid with 27 reduced
number of k points in the irreducible edge of the 1st BZ.
What may cause the problem?
Thanks for any comment.
University of Tehran
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