[CPMD-list] Problems Calculating Stress During NVT Simulation

[sdecker]

Dear All,

    I am running a number of NVE and NVT simulations of compressed liquids and I would like to monitor the pressure during these simulations.  I am able to calculate the stress tensor for my systems using the keyword STRESS in CPMD version 3.4.3 however, the values I get seem to be incorrect.  Does anyone know if this option is working correctly in this version of CPMD?  If not then has it been corrected in later versions of the code?  Could someone suggest an alternative approach to estimating the pressure of my system?

    Many thanks.

    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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