I'm wondering where I can find the energy of an individual atom in a bulk alloy system.
I see the total Energy in OSZICAR file but not the energy of individual atoms.
Thanks.
<span class='smallblacktext'>[ Edited ]</span>
how do I know the energy of an individual atom in a bulk alloy system?
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hyon-jee
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how do I know the energy of an individual atom in a bulk alloy system?
Last edited by hyon-jee on Thu Feb 23, 2006 12:42 am, edited 1 time in total.
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admin
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how do I know the energy of an individual atom in a bulk alloy system?
what exactly do you want to do?
for getting the energy of a free atom, please follow the instructions given in the online handbook,
(http://cms.mpi.univie.ac.at/CMSPage/main)
section Examples: Determining the
ground state energy of atoms
for getting the energy of a free atom, please follow the instructions given in the online handbook,
(http://cms.mpi.univie.ac.at/CMSPage/main)
section Examples: Determining the
ground state energy of atoms
Last edited by admin on Fri Feb 24, 2006 1:10 pm, edited 1 time in total.
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hyon-jee
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how do I know the energy of an individual atom in a bulk alloy system?
I'm calculating an energy of an alloy system.
I'd like to know the energy contribution of an individual atoms in the alloy system.(Sum_of_individual_atom_energy=total_energy_of _the_system)
I'd like to know the energy contribution of an individual atoms in the alloy system.(Sum_of_individual_atom_energy=total_energy_of _the_system)
Last edited by hyon-jee on Fri Feb 24, 2006 5:34 pm, edited 1 time in total.