There is no standard input or output for this. You should do a couple of simulations and use the Murnaghan EOS or similar to calculate the bulk modulus.
Thanks,
Bert
Quote:Davis68 Oct 30th 2:52 pmIs 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. |