[Pw_forum] *.fc file in PW_SCF help.

[xirainbow]

Dear Palo Giannozzi:


> >and I am fed up with people who can't sort out even the tiniest
> >and most trivial detialsdetails.

 I am very sorry for bothering you.
Please forgive me.

>Force constants have two atom
> >indices, two polarization indices, depend upon lattice vectors.

 Take the "/espresso-4.0.4/examples/example06/results/alas444.fc" file for
example.
"   4   4   4
   1   1   1   1
   1   1   1   2.24396850738E-01
"
I thinks the two polarization indices are *x* and *x*;
            the two atoms indices are *1 and 1;*
*            *the lattice vectors of the two atoms are *R1=0*a1+0*a2+0*a3
and R2=1*a1+1*a2+1*a3.*(a1,a2,a3 are the primitive lattice vectors in real
space.)
Am i wrong?
Suppose I am right, what about the interaction terms for atom 1 and atom 2
in the zeroth unit cell?

Once again, I am very sorry.
Happy holiday:)

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090801/da5a2d7e/attachment.html>