[CPMD-list] Problem with Calculating Stress Tensor

[sdecker]

Hi All,

    I am having some problems calculating the stress tensor during an NVE simulation of a liquid with CPMD.  I am able to calculate the stress tensors 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.  

    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 at uwo.ca
_________________________________________________

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