I was doing some simply tests and I needed to print the sampling of the 1BZ.

So I wrote this command:

- Code: Select all
`call k_ibz2bz(k,'a',.true.)`

meaning: allocate %ptbz components of k (which is a bz_samp variable) calculated in 'a' units and forced to be shifted to the 1BZ.

Because I am working with a 5 5 5 uniform and unshifted grid, I expected to print 125 vectors having coordinates with all possible combinations of these values 0.0, +/- 0.2 and +/- 0.4. Unfortunately I got printed also few vectors with components +/-0.6, which should lay outsise the 1BZ, as far as I know.

Where am I wrong?

Sorry for bothering you with this kind of simply technical issue

Cheers

Marco