in T88:
b = (1 + Beta^n * zeta^n)^(-1/2n)
in T89
b = chi * (1 + Beta^n * zeta^n)^(-1/2n)
is ok but if u see the formula
V=fc®[fr®+bFa®], where Fa®= -Bexp^(-mur)
take the chi out and multiply it with B for a particular configuration.
Rutuparna
in T88:
b = (1 + Beta^n * zeta^n)^(-1/2n)
in T89
b = chi * (1 + Beta^n * zeta^n)^(-1/2n)
is ok but if u see the formula
V=fc®[fr®+bFa®], where Fa®= -Bexp^(-mur)
take the chi out and multiply it with B for a particular configuration.
Rutuparna
Right, thanks, I should have noticed it.
BTW, do you have a potential file for SiC?
Marcin