[Pw_forum] problem in the local inversion.

[Paolo Giannozzi]

On Dec 22, 2009, at 13:22 , Jiayu Dai wrote:

> Did anybody meet this problem: the hint of "problem in the local  
> inversion"
> appears when the molecular dynamics calculation at high pressure  
> was doing.
> Sometimes, when i changed the Pseudopotentials, this problem can be  
> solved.
> But it appreared occasionally. And is it the problem of the code?  
> Or the problem
> in my computer?

hard to say. The problem is in subspace parallel diagonalization (or  
in iterative
orthonormalization for Car-Parrinello dynamics). It means that one of  
the LAPACK
algorithms used in the parallel algorithm returns an error message.  
It may be due
to an ill-conceived algorithm that fails in some cases, to an ill- 
conditioned matrix, to
the quality of mathematical libraries...hard to say

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222