[Pw_forum] error: nc already filled

[CLAUDIA BUNGARO]

Dear Jorge,

in the input file for q2r.x, do you have the file
with the dynamical matrix at gamma first in the list?
(see Calculation of Interatomic Force Constants
in real space in the on-line manual)

Claudia


On Mon, 10 Feb 2003, Jorge Mario Osorio [iso-8859-1] Guillén wrote:

> Dear All,
>
> I am a new user of  the PWSCF code and  I succeed  with calculations for
>
> cubic
> systems.  But,  doing a calculation for an orthorhombic system, with the
>
> following
> reciprocal axes as the ouput file prints out:
>
>      reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                b(1) = (  1.0000 -1.4625  0.0000 )
>                b(2) = (  1.0000  1.4625  0.0000 )
>                b(3) = (  0.0000  0.0000  1.0740 )  .
>
> I got some troubles.  Actually, I used more precision in the vectors of
> the
> reciprocal
> lattice in order to generate the q-point grid (1.462525295 and
> 1.073961926).  Some of
> the q-points are:
>
> 0.0000000000  0.0000000000  0.2684904815
> 0.0000000000  0.0000000000  1.0739619260
> 0.5000000000  0.3656313238  0.2684904815
> 0.2500000000 -0.3656313238  0.2684904815
> 0.2500000000 -0.3656313238  0.5369809630
> 0.2500000000 -0.7312626475  0.5369809630
> 0.5000000000 -0.3656313238  0.2684904815
> 1.0000000000 -0.3656313238  0.2684904815
> etc., etc.,
>
> As you can  see, they are commensurable with the reciprocal lattice.
>
> The dynamical matrix calculation for all these q-points has been done.
> But,
> when I run
> the q2r.x  program to  get the interatomic foces constants in real space
> I
> got the
> following:
>
>  q=   0.00000000  0.00000000  0.00000000
>   reading dyn.mat. from file ti.dyn_0.00_0.00_0.26
>   nqs=   2
>  q=   0.00000000  0.00000000  0.26849048
>    1   1   1
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init : error #         1
>       nc already filled
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> or for example
>
>  q=   0.00000000  0.00000000  0.00000000
>   reading dyn.mat. from file ti.dyn_0.05_0.36_0.26
>   nqs=   4
>  q=   0.50000000  0.36563132  0.26849048
>    1   1   1
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init : error #         1
>       nc already filled
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Has someone the same kind of error before?
>
> How could I solve this?
>
> Is it related with the q-point grid?
>
> Any good sugestion that you can give me it is very welcome.
>
> With best,
>
> Jorge Osorio
>
>
>
> --
> 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     |
>
>
>