From: Michael M. <ma...@ch...> - 2003-03-09 03:38:17
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Since fg is not a silicon potential, the recital below doesn't sound so bad. You might be seeing surface reconstruction. Philip Flip Kromer wrote: >I simultaneously changed the lattice constants CR_a,b,c and prim axes >A1x,A2y,A3z to 5.4305 (the normative value), to 5.8305 and to 6.4305. > > - sw at 5.4305 is extremely stable. Given an expanded crystal it > valiantly tries to return to its smaller crystal value. > > - fg expands without seeming limit even up to lattice const. of 7.4 > > - At 5.4305 EDIP is actually stable, but has a very high vapor pressure: > > the edges of the crystal get very mushy but the bulk stays mostly > fixed. At higher values it does contract but is even meltier. > > - SW-Rose rejects its boundary particles and shrinks its bulk (an > extreme version of above). The melting quickly extends several layers > into the crystal > >flip > >--- Michael Marder <ma...@ch...> wrote: > > >>Do these potentials assume the same equilibrium lattice constants as >>sw? >>Would small differences in the value of a account for the expansion? Is >> >>the expansion violent or mild? >> >>Philip Flip Kromer wrote: >> >> >> >>>I set up a stability run in examples/fg with no periodic boundaries >>> >>> >>(so >> >> >>>there is no danger of compression from setting the system size wrong). >>> >>>Each of fg, edip, and rose fail the stability test -- the crystal >>> >>> >>starts >> >> >>>growing and melting. >>> >>>Any ideas? >>> >>>flip >>> >>> >>> >>> > > >__________________________________________________ >Do you Yahoo!? >Yahoo! Tax Center - forms, calculators, tips, more >http://taxes.yahoo.com/ > > >------------------------------------------------------- >This SF.net email is sponsored by: Etnus, makers of TotalView, The debugger >for complex code. Debugging C/C++ programs can leave you feeling lost and >disoriented. TotalView can help you find your way. Available on major UNIX >and Linux platforms. Try it free. www.etnus.com >_______________________________________________ >Hola-hackers mailing list >Hol...@li... >https://lists.sourceforge.net/lists/listinfo/hola-hackers > > > |