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

[Gabriele Sclauzero]

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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-- 


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| Gabriele Sclauzero, PhD Student                  |
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