[Pw_forum] Error in routine frc_blk (1): wrong total_weight

[Gautam Gaddemane]

Thank you Lorenzo.

GAUTAM GADDEMANE
DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
UNIVERSITY OF TEXAS AT DALLAS

On Mon, Nov 20, 2017 at 5:58 AM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> Dear Gautam,
> Try to open the file PW/src/wsweight.f90 and change the value of
> parameter nx from 2 to 3, or maybe increase eps to 1.d-5
>    parameter (eps=1.0d-6,nx=2)
> then recompile pw and ph.
>
> If this does not work, please provide a full input/output and dynamical
> matrix files so we can have a look.
>
> kind regards
>
> On 19/11/17 19:45, Gautam Gaddemane wrote:
> > Hello All,
> > I am trying to calculate the phonons for monolayer phosphorene and I
> > used 5*5*1 q points. And 10*10*1 k points in the scf calculations.
> > After calculating the force constants from q2r.x, when I run matdyn.x i
> > get the following error.
> >
> > *Error in routine frc_blk (1):
> > wrong total_weight
> >
> > *
> > When I run with 6*6*1, I do not encounter the error. Please help me
> > understand the issue
> >
> > Thank you
> > Gautam
> > **
> > *
> > *
> > GAUTAM GADDEMANE
> > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING
> > UNIVERSITY OF TEXAS AT DALLAS
> >
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Lorenzo Paulatto - Paris
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