[Pw_forum] Si diamond-cubic to beta-Sn transformation

[Daryl Chrzan]

Paolo,

The smearing flag solved the problems.  Thank you much for the tip (on behalf of myself and my class).  I agree this is an excellent teaching exercise.  Mark Asta suggested it to me, and it seems perfect.

I still believe that there are 2 atoms per unit cell in the beta-Sn structure, so I am a bit confused by your final statement.  I suppose this depends on the choice of lattice vectors...

Daryl

Daryl C. Chrzan
Professor, Materials Science and Engineering
University of California
Berkeley, CA 94720

and

Materials Sciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720

ph./fax: 510 643 1624