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Hi All,
I am relatively new to the field
of Car-Parrinello Molecular Dynamics and the commonly employed programs to do
these simulations and I was hoping that someone in the CCL will be
able to help me with a problem I have encountered. In particular, I am having problems calculating the stress
tensor (to obtain the hydrostatic pressure) during an NVE simulation of a
liquid with the program CPMD. I am able to calculate the stress tensor for
a test system of liquid H2O with 32 molecules in the simulation cell with
CPMD versions 3.4.3 and 3.5.1. However, when I try
to calculate the stress tensor for my system of interest: liquid
nitromethane (CH3NO2) with 32 molecules in the simulation cell I cannot do
so. With CPMD version 3.4.3 my job exits with an error stating
that more programming is required, and with CPMD version 3.5.1 my job
becomes frozen during the initialization right after generating the atomic
basis set and just before it goes through some sort of initialization
routine for the stress tensor. Has anyone encountered a similar
problem. Since I am able to calculate the stress tensor for the
smaller liquid H2O system it seems like this
may be due to a restriction on the system size. Does anyone know if
this is indeed the case?
Your help would be greatly
appreciated.
Sincerely,
Stephen Decker
_________________________________________________
Dr. Stephen A. Decker, Ph.D.
NSERC Postdoctoral Fellow Department of Chemistry
University of Western Ontario London, Ontario, Canada N6A 5B7 phone: (519)-661-2111 ext.
86353
fax: (519)-661-3022 email: sdecker -x- at -x- uwo.ca _________________________________________________ |