Fw: [CPMD-list] NaNQ on P690 & on P630

[Alessandro Curioni]

Hello,


yes, now everything  is clear.

The problem  you reported initially was only due to  a bad choice of
TIMESTEP/EMASS,
whereas the problem you encontered with  CPMD 3.7 + MD +uspp  is due to a
bug  that has been corrected in the upcoming update of CPMD  ( I hope
tommorrow).


Best Regards,

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958