[Wien] FSGEN

Shen Li Qiu qiu at fau.edu
Tue Jul 29 18:50:53 CEST 2003


Dear All,
 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.

Thanks in advance.

Shen Li Qiu





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