[CPMD-list] Pseudopotentials and diferences in results

[Jim Kress]

I'm using CPMD v3.7.2 on a small Linux cluster and am a novice in the
application of the CPMD code.   I am a Computational Chemist by education
and experience with quite a bit of experience working with pcGAMESS and
similar Quantum Chemistry codes.

To familiarize myself with the CPMD code and its applications I have been
performing some single molecule calculations.  I recently tried some
calculations where I used different pseudopotentials.  I got some rather (to
me) strange looking results, i.e., for my molecule of interest (using the
Goedecker pseudopotentials distributed with CPMD) I calculated a total
energy of -54.265019 au.  However, using exactly the same input file but
specifying the Trouiller-Martins pseudopotentials (also distributed with
CPMD) I calculate a total energy of -85.349239 au.

Is this to be expected or do I have a whopper of an error in my input?

I've attached in input and output files for inspection.

Any comments, suggestions, or explanations of why these results are observed
would be greatly appreciated.


Jim
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