Thank You very much, and i have some more questions:
1 ) If i have Cohesive Energy Ec i do not need to put delta(1,2) in
TiC.meam as it used only for Ec calculations, it is true?
2) In manual Cmax(I,J,K) and Cmin(I,J,K) have (I<=J) limitation. In
article i have Cmax(1,2,1) not equal Cmax(2,1,2). But C(2,1,2) does
not fit lammps manual rules. How i can use it in calculations?
3) How one can take into account scaling factor (relative difference)
of atomic electron densities for alloy system ( atomic electron
density for equilibrium state for C / atomic electron density for
equilibrium state for Ti )?
4) One can write nn2(1,1)=1 and nn2(2,2) = 1 but not nn2(1,2)=1 as
"Only valid for I=J". So second nearest neighbours are calculating
only for same type and not possible for different types?
5) >Ibar decides which formula is used on the gamma function, which
combines the partially electron densities, before calculating the
embedding energy.
have you any hyperlink about what formulas at what ibar are used ?
Thank you!
Sincerely,
Alex Kryklia
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2010/4/20 Rohit Rai <[email protected]...>: