how to handle the problem about "Sub-Space-Matrix is not hermitian in DAV "

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Posts: 2922
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

how to handle the problem about "Sub-Space-Matrix is not hermitian in DAV "

#1 Post by admin » Fri Apr 22, 2005 2:29 pm

ZHEGV is a LAPACK routine which computes all the eigenvalues, and optionally, the
eigenvectors of a complex generalized Hermitian definite eigenproblem.

If the problem occurs during relaxation of the ions, the most probable
reason for the error is that the system has relaxed to a pathologic
geometry. Please have a look at the ionic relaxation history.
To avoid too large steps from one ionic configuration to the next, decrease
POTIM (0.1 seems a reasonable value in most of these cases)
and/or try IBRION = 1
Last edited by admin on Fri Apr 22, 2005 2:29 pm, edited 1 time in total.

Post Reply