[Wien] FSGEN

[Peter Blaha]

>  It says on page 128 of UG that "x-len, y-len are length of the two
> directions of the plane (in bohr-1, you can find this in case.spaghetti.ene)".
>  The first a few lines of TiC.spaghetti.ene are as follows:
>
>  bandindex:           1
>    0.00000   0.00000   0.00000   0.00000 -56.88422
>    0.06202   0.06202  -0.06202   0.10741 -56.88063
>    0.12404   0.12404  -0.12404   0.21484 -56.87168
>
> According to spag.f the values of each row correspond to
> vk(1,jk),vk(2,jk),vk(3,jk),xval(jk),eigen(je,jk)
>
>  Would you please let me know how to find x-len and y-len from these data.

You can find it either from one of the vk-components or from the
distance from the "beginning" in the 4th column.

You need to know what mesh you seleted (which plane, intervalls).
First follow from Gamma to the end of the first line (x-direction),

then look more at the end, when x is back at the "zeroth" value, but
y is at a maximum.


                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------