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I am trying to calculate the C11 from the stress-strain plot. Using a 2x2x2 system gives me half the C11 that I get from the 1x1x1 system which is confusing,
Do you think that the stresses (given in OUTCAr file as kb) are given in the reduced units and should be multipied by 2 to get the correct value of C11 for 2x2x2 system?
thanks,
DP

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