[Pw_forum] error: nc already filled

[Eyvaz Isaev]

Dear Jorge,

You don't need another program to generate q-points.
Just put "nr1 nr2 nr2" mesh in scf.in file, and then
start pw.x program. You can kill the job when q-points
are generated. Usually it takes a couple of minuites.
Then you shoud edit your output file in order to 
get q-points in the form acceptable for nscf and q2r
calculations.

Regards,
Eyvaz.
 
 --- Jorge Mario Osorio Guillén
<Jorge.Osorio at fysik.uu.se> wrote:
> 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
> >
> > --
> > Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050509412
> > Piazza dei Cavalieri 7      Fax:    
> +39/050509417, 050563513
> > I-56126 Pisa, Italy         Office:  Lab. NEST,
> Via della Faggiola 19
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
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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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