[Pw_forum] *.fc file in PW_SCF help.

[xirainbow]

Dear paolo:
        I have the same question with Mikiyas Tsegaye:what about the
interaction terms for the atoms within the same unit cell?
        What I know about the .fc file is abtained form this website:
http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html.
       The following content is copyed from the above website:
*"F_{\alpha,\beta}^{i,j}(R), where \alpha, \beta are atomic numbers, i,j are
polarization vectors (x,y,z), |and R is the distance between two atoms in
units of lattice vectors.
Below there are examples how these lines should be treated.
4 4 4 - you used 4x4x4 q-points to generate FC
1 3 1 2 - x, z, 1st atom, 2nd atom
4 3 2 0.1234 - R=i*a+j*b+k*c, where i,j,k are integers from 1 to 4 (you used
4x4x4 mesh), a,b,c are lattice vectors. 0.1234 is F_{1,2}^{x,z}(R(4,3,2))."
*
       And at the up email, you said it shoud be "*C_{na \alpha, nb
\beta}(R)*", instead of "*F_{\alpha,\beta}^{i,j}(R),*". I am a little
confused.

Thanks you ;)

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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