[CPMD-list] About getting total energy

[Hong Won Keon]

Hi, 

I'm going to get total energy of benzene(C6H6) molecule and C & H atom
respectively.

So I tried wavefuction optimization with two pseudopoetentials - MT and
USPP.

I wonder if it is right to get total energy through wavefuction
optimization. Is it geometry optimization? 

And actually I'd like to get atom's total energy. But I couldn't find
out atomic energy calculation example in tutorial.

So I want to listen some information on this matter.

 

Anyway I used simple cubic cell put atom, and run wavefuction
optimization.  

For benzene, I put it in hexagonal cell, and run wavefuction
optimization.

I also used LANCZOS diagonalization for MT, and PCG and ODIIS for USPP.
I found Davidson and Lanczos don't work for USPP.

 

Thanks in advance.

 

Hong wk.

 

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