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Re: [lammps-users] melting point for the Silicon bulk
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Re: [lammps-users] melting point for the Silicon bulk


From: Ray Shan <rshan@...1795...>
Date: Mon, 7 Aug 2017 16:45:13 +0000

Please address the mailing list, not to me personally.

We have repeatedly told you that estimating melting point using total energy curve is extremely inaccurate but you chose not to follow our advice.  Why not try the bi-crystal approach?

Ray

On 8/4/17, 2:45 AM, "Djelel Djelloul" <bdjelel1398@...24...> wrote:

 
Dear Sir,

I tried  to calculate the melting point for the  Silicon bulk  with the parameters (input file in attachment) but it gave me a wrong value for the melting point(about 2000) , but the right value (literature) is about 1600.

i tried with two potential (SW and EDIP) but always gives a wrong value for melting point.
witch size i must change ?


please,have a see to the input file in attachment  ?

Best Regards