need help, please

Total energy, geometry optimization, DFT+U, spin....

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firstime
Posts: 20
Joined: Mon Apr 15, 2013 10:53 am

need help, please

Post by firstime » Wed May 22, 2013 12:30 pm

good day
i'm trying to calculate the heat of formation of MH2 doped transition metal, so i create a 1x1x3 supercell but i find a problem, the Etot of the nondoped supercell must be 3xEtot of the primitive cell of MH2 " in the same conditions of kpt and ecut". where i find differents values :!:

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