Underestimated heat of formation
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shurab
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Underestimated heat of formation
Did anybody perform in VASP a test calculation of heat of formation of GaN in WZ structure? I used several GGA PAWs for Ga. Results of the calculation muGa(alphaGabulk)+muN(N2)-mu(GaNbulk) is ~ 3 times less than the experimental one?
Last edited by shurab on Fri May 01, 2009 9:20 pm, edited 1 time in total.
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support_vasp
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Re: Underestimated heat of formation
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