[Wien] Cu(111) slab: Initialize calculations

[Chiung-Yuan Lin]

> I had been following up to the end of init_lapw including dstart
> without problems, also I'd tried both init_lapw + linux console and
> w2web, both cases are without problems. It looks that your problem
> might be in using invalid inst file or something like that. A trivial solution
> which i'm able to propose is to clean directory and keep single valid
> struct file after nn, sgroup, symmetry, use instgen and try again init_lapw
> with correct struct and inst files only.
Could you send me your inst file? That will help me a lot on figuring
out my problem.

> Sorry, I don't have experience with surface calculations.

Actually, I even have problem using lapw7 for bulk calculations.
If you have experience on using lapw7, please kindly show me
how to determine the k-points and band index corresponding to
that particular surface band. To be specific, my questions are:
 (1) Should the k-points in the case.in7 file be given as
(integer_a, integer_b , integer_c) like in the case.klist, or
there is another way to specify them?
 (2) For a specific set of energy and k-point, how to find
the corresponding band index?

Thanks,
Chiung-Yuan