Hey everyone,
I have several questions about DMol implementation. I've read the support guide supplied with Materials Studio, but can't seem to find what I'm looking for.
My first question is on setting energy cutoffs. I'm trying to model a metal crystal structure and would like to be able to test different plane wave basis expansion cutoff values, but there doesn't seem to be an option for it.
I'd also like to know more about how the cell optimization is performed. I'm not really familiar with methods other than Birch–Murnaghan, but I'm having trouble relating the outmol results to this method. Many of the methods in DMol are referenced, but I didn't find anything for cell optimization.
I'm also looking for a reference on how the smearing is performed. Is it Fermi-Dirac, Methfessel-Paxton, something else?
And lastly, is there a good resource that breaks down all the parts of the outmol files? Any help would be greatly appreciated.
Thanks,
Daniel J. Pope
I have several questions about DMol implementation. I've read the support guide supplied with Materials Studio, but can't seem to find what I'm looking for.
My first question is on setting energy cutoffs. I'm trying to model a metal crystal structure and would like to be able to test different plane wave basis expansion cutoff values, but there doesn't seem to be an option for it.
I'd also like to know more about how the cell optimization is performed. I'm not really familiar with methods other than Birch–Murnaghan, but I'm having trouble relating the outmol results to this method. Many of the methods in DMol are referenced, but I didn't find anything for cell optimization.
I'm also looking for a reference on how the smearing is performed. Is it Fermi-Dirac, Methfessel-Paxton, something else?
And lastly, is there a good resource that breaks down all the parts of the outmol files? Any help would be greatly appreciated.
Thanks,
Daniel J. Pope
