[Pw_forum] error: nc already filled

[Eyvaz Isaev]

Dear Jorge,

I guess there was some error during nscf calculations.
The another reason for this could be the use of
different basis vectors (or symmetry) for phonon and
q2r programs. Please check also nr1, nr2, and nr3  in
your q2r.in file. They should be the same for q-points
generation.  (So, the answer is "Yes" for your
question).

If the problem remains, please do not hesitate to send
your input file to isaev at fysik.uu.se and let me know
about it.

Regards,
Eyvaz.

--- Jorge Mario Osorio Guillén
<Jorge.Osorio at fysik.uu.se> 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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