[Wien] 2nd question about: One further modification for lattices that have inversion symmetry???

[Peter Blaha]

I think lapw2 does more or less all what you want for you. All you need to
modify is to print out the calculated A_lm, B_lm,....

Inside spheres your Psi(n,k) = SUM_G  c(G) ( SUM_lm [ A_lm(G) u_l(r) * B_lm.... ] Y_lm ) +
                                SUM_LO c(LO) ( [A_lm(LO) u_l(r) + ... ] Y_lm ) . exp(i G_LO tau)

Printed  in output1 are the c(G) and the c(LO), and the latter are "labelled" by a G (and not by l,m).

Next step ist to sum up all A_lm(G) + A_lm(LO) for each (n,k) state, i.e. to interchange the summation over lm and G,LO
and this simplifies the notation:
                      Psi(n,k) = sum_lm [ a_lm u_l(r) + b_lm ....] Y_lm

These small a_lm do NOT depend on G anymore, but are obtained from a sum
                      a_lm = sum_G  (c(G) A_lm(G) ) + sum_LO ( c(LO) A_lm(LO) )

This is what is calculated in lapw2 (as ALM) and all you need is to find it and print it out.

fatemeh.mirjani schrieb:
> Dear users:
> 
> Regarding to my previous question I have another question about "One further modification for lattices that have inversion symmetry" that I couldn't find it's answer.
> I know that the coefficients of fictitious plane waves are printed in case.output1 . But I want to know for each Psi(n,k) inside the sphere I should calculate several psi that are related to reciprocal lattice vector? My mean is that I should calculate psi(n,k,G) inside the sphere for each G? {G:reciprocal lattice vector}
> psi_lo=(A_lm*u+B_lm*u_dot)exp(i(k+G).r)* c_fictitiousPW  ---->  Is this true?
> 
> 
> I'm anxiously looking forward your reply and guidelines.
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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