Total Energy
Posted: Fri Jan 21, 2011 2:24 pm
For one of my system i calculate i get the following values in which the TOTEN and energy (sigma->0) are the same .
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -719.360085 eV
energy without entropy= -719.360085 eV energy(sigma->0) = -719.360085
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But for few of other systems, i see difference in the three values as below.
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -919.772568 eV
energy without entropy= -919.763224 energy(sigma->0) = -919.767896
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Therefore i wish to ask you which energy should i consider for the Total energy for comparing it with the other structure with similar composition.
__________________________________________________________
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -719.360085 eV
energy without entropy= -719.360085 eV energy(sigma->0) = -719.360085
---------------------------------------------------
__________________________________________________________
But for few of other systems, i see difference in the three values as below.
-----------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -919.772568 eV
energy without entropy= -919.763224 energy(sigma->0) = -919.767896
-----------------------------------------------
Therefore i wish to ask you which energy should i consider for the Total energy for comparing it with the other structure with similar composition.