[Pw_forum] error: nc already filled

[Jorge Mario Osorio Guillén]

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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