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
