[Q-e-developers] Implementation of PDOS resolved in k-space

[Guido Fratesi]

Thank you, so here is the modified projwfc.f90 file, the doc-def, and the 
bulk Cu example (two versions: one is quicker and takes less disk space, 
the other has a finer k-point mesh and looks nicer).

As for the flag variable, I have then chosen "kresolveddos". Anyway, feel 
free to change it according to your preference.

Guido

On Thu, 10 Jun 2010, Paolo Giannozzi wrote:

> Guido Fratesi wrote:
>
>>   I am posting thel modified projwfc.f90 which does not sum the PDOS over 
>> the k-points[...] If this is of interest, I would be happy to finalize 
>> these issues.
>
> looks very interesting to me. Moreover, you produce nice pictures,
> which are always a good sell :-)
>
> Just a remark: the naming of input variables of "logical" type
> is quite "illogical", since
> - sometimes they start with t (CP style)
> - sometimes they start with l (PW style)
> - sometimes they start with any letter
> I personally prefer the latter and a well-chosen name. Anyway,
> it is a minor detail, and the current mess os not going to
> disappear any time soon
>
> P.
>

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it
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