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Re: [abinit-forum] references about vdW benchmarks

From: Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>
To: forum@abinit.org
Subject: Re: [abinit-forum] references about vdW benchmarks
Date: Sat, 25 Feb 2006 20:24:38 +0100
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if you get the right lattice parameters minimising the energy
that is essentially wrong since you have ignored thermodynamics

I guess many of us will agree with you as far as zero-point energies of solids comprised of light elements (H, Li, etc.), and entropy of complex and light unit cells are c oncerned. However, I would argue your statement is *in general* a bit too stern, certainly for anything just heavy "enough". cheers - Vincenzo

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Re: Re: [abinit-forum] references about vdW benchmarks, fcleri, 02/22/2006
- <Possible follow-up(s)>
- RE: [abinit-forum] references about vdW benchmarks, Ramirez-Cuesta, AJ \(Timmy\), 02/25/2006
  - Re: [abinit-forum] references about vdW benchmarks, Vincenzo Fiorentini, 02/25/2006
- RE: [abinit-forum] references about vdW benchmarks, Ramirez-Cuesta, AJ \(Timmy\), 02/25/2006