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- From: Steven Homolya <Steven.Homolya@spme.monash.edu.au>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] About Energy Terms
- Date: Wed, 08 Oct 2003 12:22:56 +1000
- Organization: Monash University
It's not meaningful to compare total energies from a psudopotential
calculation with results of full electron calculations, or even total
energies obtained with different pseudopotentials for the same element. Only
energy differences can provide meaningful comparison. E.g., difference in
total energy between Li in solid metal and isolated Li atom (cohesive
energy).
Steve
PS. Thanks for the useful link.
--
Steven Homolya
School of Physics and Materials Engineering
Monash University VIC 3800
Australia
Tel: INT +61 3 9905 3694
Fax: INT +61 3 9905 3637
- About Energy Terms, hongki, 10/07/2003
- Re: [abinit-forum] About Energy Terms, Steven Homolya, 10/08/2003
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