[Pw_forum] error: nc already filled

[Jorge Mario Osorio Guillén]

Dear Claudia,

Of course, the gamma point is the first.

Jorge


CLAUDIA BUNGARO wrote:

> 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     |
> >
> >
> >
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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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