[Pw_forum] error: nc already filled

[Jorge Mario Osorio Guillén]

Hej,

In fact, I used a small fortran program to generate the q-point grid.
The inputs are the reciprocal axes (cart. coord. in units 2 pi/a_0)  and
nr1, nr2, nr3.   I used  nr1=4, nr2=4, nr3=4 to generate q-points and
in the q2r.inp file as well.  So, I guess it is not the problem.

But, if someone want to exchange with me a q-points generator program in
order to compare the grid that I have and to allow me to check that my
troubles are not coming from this.  Also, other possible sources of this
problem that I can check are welcome.

With best,

Jorge



Paolo Giannozzi wrote:

> Hi
>
> > I guess there was some error during nscf calculations.
>
> unlikely
>
> > another reason for this could be the use of
> > different basis vectors (or symmetry) for phonon and
> > q2r programs.
>
> as above
>
> > Please check also nr1, nr2, and nr3  in your q2r.in file.
>
> I vote for this.  The q2r code does not check if you provided
> the right values for nr1, nr2, nr3 (there is no simple way
> to implement this) and it does not even check if you provided
> any value at all. In the latter case, unpredictable behaviour
> may follow. From the error message, it looks like
> nr1=nr2=nr3=0 .
>
> > They should be the same for q-points generation.
>
> exactly: I guess 4, 4, 4, in this case
>
> Paolo
>
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--
Jorge Mario Osorio Guillen   |Telephone: (46-018)-471 35 67
Condensed Matter Theory Group|Fax: (46-018)-471 35 24
Department of Physics        |e-mail: Jorge.Osorio at fysik.uu.se
Uppsala University           |www.fysik4.fysik.uu.se
Box 530                      |
SE-751 21 Uppsala-Sweden     |


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