[DFTB-Plus-User] eigvev.out & oversqr.dat

dengfenglin dengfenglin at nimte.ac.cn
Thu May 13 11:44:43 CEST 2021


Dear Ben

Thanks for your right answer.
The square matrix in oversqr.dat is not the direct overlap matrix in
formula C^TST=Identity. After reading your reply, I do a transpose
(without conjugate) of matrix obtained from oversqr.dat and then obtain
the right answer.
Thanks a lot for your help!:-D

Fenglin



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