Few questions from a beginner

Chetan Mahajan cheta... at gmail.com
Wed Jan 25 03:02:34 UTC 2012

Hello Friends

I am new to cp2k or any quantum calculations, carrying out Born-Oppenheimer
molecular dynamics simulations of water solvated acid-base polymer systems.
I have some questions on our first output:

1. Any good reference which would explain all the terms in cp2k output? I
have Essentials of Computational Chemistry by Cramer and it is pretty good,
but it does not use same or all the terms as cp2k output, so it is
confusing for a beginner like me.

2. For a classically MD equilibrated input to AIMD, initial energy is
-3128.122 H, but for a random, non-equilibrated input (which by the way was
my input to classical MD equilibration) to AIMD, initial energy is
-3129.058 H. My question is why is energy decreasing for a non-equilibrated
system?  I understand we are dealing with ground-states only, but shouldn't
quantum mechanical energy be higher if system is not classically
equilibrated in general? Is this pointing to any error?


Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin
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