[CPMD-list] (no subject)

[Ari.P.Seitsonen at iki.fi]

Dear Cao,

  With this amount of information it's impossible to guess what the
problem might be, you should at least send the input. However since
there's "nan" in your output there's something serious wrong in your
calculation, probably in the input; please check it once more and if
you don't find anything, you might send the input to the mailing list.

    Greetings from Sardinia,

       apsi

>     I want to calculate the bulk modulus by CPMD, using the keyword DENSITY CUTOFF NUMBER, the erroe info is:
> CPU TIME FOR INITIALIZATION:                        8.24 SECONDS
>  RORTHO:DIFGAM=                      nan ITER =           31 >           30
>         MAXIMUM NUMBER OF ITERATIONS EXCEEDED
>  STOPGM! STACK OF MAIN CALLS:
>  STOPGM! CALL    FORCEDR
>  STOPGM! CALL     POSUPA
>  STOPGM! CALL     RORTOG
> 
> 
>  PROGRAM STOPS IN SUBROUTINE RORTOG|  
> 
> How to solve the problem?
> 
> Thanks for any help
> 
> Sincerely Cao Dayong
> 
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-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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