[Pw_forum] error :kpoint 7 ibnd 17 solve_linter: root not converged NaN

[xu yuehua]

thank you. i shall try it later.

2009/1/14 Gabriele Sclauzero <sclauzer at sissa.it>

> Hi,
>
>    maybe try to reduce the mixing parameter alpha_mix, perhaps the default
> is too high
> for your system and causes problems in the potential-mixing subroutine.
>    You can also try to play with the nmix_ph parameter.
>
> GS
>
> xu yuehua wrote:
> > error in the phonon calculation! (the 19th phonon problem)全部回复
> > hi all :
> > my system is a excited state, my aim is to get the phonon phonon at G
> > point at this state,but i face
> > the error  is following in the 19 phonon calculation ?
> >
> >   Representation # 19 mode #  19
> >      Self-consistent Calculation
> >       iter #   1 total cpu time :  3876.6 secs   av.it
> > <http://av.it>.:   3.9
> >       thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.412E-07
> >       iter #   2 total cpu time :  3896.1 secs   av.it <http://av.it>.:
> > 10.3
> >       thresh= 0.203E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.891E-09
> >       iter #   3 total cpu time :  3918.1 secs   av.it <http://av.it>.:
> > 12.9
> >       thresh= 0.298E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-08
> >       iter #   4 total cpu time :  3939.5 secs   av.it <http://av.it>.:
> > 11.9
> >       thresh= 0.394E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.415E-11
> >      kpoint   7 ibnd  17 solve_linter: root not converged  NaN
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from broyden : error #         3
> >      factorization
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      stopping ...
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from broyden : error #         3
> >      factorization
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      stopping ...
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from broyden : error #         3
> >      factorization
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      stopping ...
> > the error is in the 19th phonon calculation ,before is OK.
> > SO i do not know what happened. i need your help.
> >
> > --
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
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-- 
Xu Yuehua
physics Department of Nanjing university
China
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