hi everyone
i am a beginner to Vasp,i want to calculate binding energy of cluster (1-20) .the energy i am getting is energy without entropy,if this is the binding energy,please tell me how to calculate it .thank u
calculation of binding energy
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Isha
calculation of binding energy
Last edited by Isha on Wed Apr 01, 2009 7:27 am, edited 1 time in total.
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admin
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calculation of binding energy
please subtract the energies of the free atoms from the total enery of the cluster (take the energies without entropy contribution)
Last edited by admin on Mon Oct 12, 2009 3:25 pm, edited 1 time in total.