Bulk modulus.
Clicked A Few Times
7:52:36 AM PDT - Tue, Oct 30th 2012
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.

Forum Vet
11:58:13 AM PST - Mon, Nov 5th 2012
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 pm
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.

Clicked A Few Times
8:18:16 AM PST - Fri, Feb 1st 2013
For those looking to solve the Murnaghan EOS, the best solution I have worked out is to do various sizes of the unit cell around the equilibrium lattice parameter and then use the ev.x module from QuantumESPRESSO to get the bulk modulus.


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