jonathan.yates at materials.ox.ac.uk
Wed Sep 24 19:41:43 CEST 2014
On 24 Sep 2014, at 13:55, Tommaso Francese <neutrinofrancese at gmail.com> wrote:
> Dear all W90 users,
> when i set, for example,
> begin projection
> Ta: random
> end projection
> in the seed name.win, at the end of the calculation, how can i recognized the type of projection that the script has calculated? Rather than looking for the shape to the .xsf output files, is there a “way” to understand the sequence that it will generate? How is correlated with the number of Wannier function set in .win file?
> Sorry for the trivial question, but i’d like to better understand how it works.
see page 42 of the user guide (which I quote below). I think this is pretty clear. Note that the number of projections will be the same as the number of requested wannier functions.
The block you quote above is not correct - so I can’t tell you what it means (and if the code allows it to run, please report it as a bug)
3.3.1 Random projections
It is possible to specify the projections, for example, as follows:
in which case wannier90 uses four sp3orbitals centred on each C atom and then chooses the appropriatenumber of randomly-centred s-type Gaussian functions for the remaining projection functions. If the block only consists of the string random and no specific projection centres are given, then all of the projection centres are chosen randomly
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