[Pw_forum] Si diamond-cubic to beta-Sn transformation
Mike Mehl
Michael.Mehl at nrl.navy.mil
Sat Oct 9 00:33:19 CEST 2010
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
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