[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR

maryam soleymani msoleymani at mail.kntu.ac.ir
Sat Jan 20 13:22:56 CET 2018


Dear developer, 
I use recent version of the code from github. I tried to optimize a ZGNR, but It stopped in "geometry step: 75" with the error message :"Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B 132 
forrtl: warning (526): IEEE_INVALID is signaling 
forrtl: warning (527): IEEE_OVERFLOW is signaling 
forrtl: warning (528): IEEE_UNDERFLOW is signaling 

I use "Eigensolver = relativelyRobust {}" in the Hamiltonian. 
Are there anything else I need to be careful about? 
Thank you so much for your suggestions. 


--
This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180120/36c734ef/attachment.html>


More information about the DFTB-Plus-User mailing list