Not quite: celldm(1) =11.15433936, celldm(3) =0.54170527
On 10/08/2010 03:55 PM, Daryl Chrzan wrote: > Michael, > > Thank you for the response. I agree that I am far from the minimum. > However, when I do get to the minimum, I end up with a c/a ratio that is far > off, and an energy difference of 0.6 eV, about twice what you find. (I have, > I believe, accounted for the proper number of atoms, etc.) > > I have done the calculation with the PAW potential and the PZ-vbc potential > and obtained the same results. Obviously I am doing something wrong but I > simply cannot see it. I'll try the Si.pbe-n-van.UPF and see if I can > reproduce your 0.29 eV energy difference. Did you c/a work out to be around > 0.547? > > Daryl -- Michael J. Mehl Head, Center for Computational Materials Science Naval Research Laboratory Code 6390 Washington DC
