| 7:52:36 AM PDT - Tue, Oct 30th 2012 |
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| Is there a straightforward (or not too programming-intensive) method to calculate the bulk modulus for a crystal in NWChem 6? Is it implicit in the standard output, or is it equivalent to something that is calculated by the program? Or do you recommend we just do a few simulations (which?) and use the Murnaghan EOS or something similar? Any guidance on this question is appreciated. Thanks a lot.
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