[QE-developers] bugs using "eigen_similarity" in matdyn.f90

None west_lifer at 163.com
Wed May 12 15:30:17 CEST 2021


When I use the function "eigen_similarity=.true." in matdyn.in to order phonon dispersions using similarity of eigenvalues, some bugs appear.
I found that there exist some errors owing to the sequence of the 3*nat phonon modes at Gamma points, and M-K path. 
Only the sequence of several points is error, but the values are correct.
I draw the phonon spectrum in the pdf. Please check the annex.




initial codes in matdyn.f90
IF (eigen_similarity) THEN
! ... order phonon dispersions using similarity of eigenvalues
 ! ... Courtesy of Takeshi Nishimatsu, IMR, Tohoku University


phd zhyuwww!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20210512/faefb030/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: small bugs.pdf
Type: application/pdf
Size: 63961 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20210512/faefb030/attachment-0001.pdf>


More information about the developers mailing list