[Pw_forum] Mysterious Matdyn Message(s)

[Paolo Giannozzi]

On Thu, 2012-01-26 at 17:19 -0800, W2AGZ wrote:

>      Max |d(i,j)-d*(j,i)| =  0.014209
>      Max |d(i,j)-d*(j,i)|/|d(i,j)|:  39.5291%

this signals tha the dynamical matrix, as calculated by the
phonon code, is not hermitian. Since hermiticity violation 
for very small elements of the dynamical matrices is not a
problem, both absolute and relative values of the violation 
are printed. In this case, it does not seem to be irrelevant.

The main reason for violation of hermiticity is insufficient
convergence of the phonon self-consistency. 

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy