NWChem 6.3 PSPW Car-Parrinello Problem
Clicked A Few Times
7:28:27 AM PDT - Wed, Oct 23rd 2013
I ran the example input file of b12-example2b.nw with 6.3 version and found the kinetic energy start increasing suddenly and the structure was blew out after 7500 loops in CP calculations. I did not see this problem when I ran the same input file with 6.1 version.
I am not sure the problem is only in my compiled version or it is general. Please advise.

Thanks,
Frank


Forum >> NWChem's corner >> General Topics