Dear All, I just came to an error below, would you please give me some hints about it ?
The leading minor of order 11 of B is not positive definite. The factorization of B could not be completed and no eigenvalues or eigenvectors were computed. Terminating due to failed diagonalisation Stopping Program My calculation system is Pd metal bulk, and when i calculated with DZP baisis set ,it came to this error, while with DZ-basis, it can finish normally. Regards, Hai-Ping
