The volume is preserved during the calculations of Born effective
charges. Therefore, it is possible to use the "Shortcut" expression
(also with i /= j)
Best regards
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 1/21/2020 8:41 AM, Wien2k User wrote:
Dear wien2k users,
I want to calculate born effective charge tensors (martix) using
supercell method but in the following file in the page 23 it is
mentioned that if i = j (xx yy and zz) the volume is preserved
if if i / = j the volume is preserved or not ? despite that a0 b0 c0
are constant after the application of a displacement dr
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Wannier%2BBerry-phase%2Bfold2Bloch.pdf
if not, how to calculate the other tensors in this case?
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
