Elastic constants calculation - WIEN 2k
Elastic constants calculation - WIEN 2k
Elastic constants calculation - WIEN 2k
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AndIn practice, to calculate elastic <strong>constants</strong> we fit to a polynomial of degree M andM changes from 2 till N-1 , N is number of data, and then elastic <strong>constants</strong> is computedby using second order derivative ( E”(δ) ) of Polynomial fit ( E=E( V, δ) ) of Energy vs.strains (δ) at zero strain (δ =0). In this situation we are able to check the sensitivity of ourresults (elastic <strong>constants</strong>) to the order of fit however final results are for a polynomial ofdegree 2 ( M=2) because we are in the regime of Hooke’s law.6
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