[Pw_forum] error information

[ma Yanming]

Dear Zhenyu,


>	By checking my input files, I found the most probably problem
>may be the ecutrho problem. But after increasing the values of ecut
>and ecutrho, I get another error:

I do not think your problem is from ecut and ecutrho. The smaller ecut will 
result in inaccurate results, but not as serious as it stops running...

>---------------------------------------------------------------------------------

>Total force =    46.997979     Total SCF correction =     0.000555

Your total force is getting crazy. Are you sure your input is correct?
Send your input file.

Yanming Ma

>
>
>======= 2003-08-28 09:37:00 您在来信中写道：=======
>
> >Dear All,
> >
> >	Thank all of you for your kindly help. I will try
> >again according to your advices.
> >
> >Best wishes
> >Zhenyu LI
> >
> >
> >
> >======= 2003-08-27 18:55:00 您在来信中写道：=======
> >
> >>On Wednesday 27 August 2003 17:15, Eyvaz Isaev wrote:
> >>> Dear Zhenyu,
> >>>
> >>> The error was discussed early in the forum [...]
> >>> You can slightly change your input file (Ecut and
> >>> Ecutrho) and the error should disappear.
> >>
> >>unfortunately it is not that simple. This is an error
> >>that should never happen. If it does, something
> >>is seriously wrong. This is what the manual says:
> >>   - serious error in data, such as bad atomic positions or bad
> >>      crystal structure/supercell;
> >>   - a bad PP (for instance, with a ghost);
> >>   - IBM SP3: under some circumstances (typically a large number
> >>       of k-points) we get an error in cdiaghg that is reproducible
> >>       but disappears if we change anything in the calculation.
> >>       We don't know what happens and why. Try to use
> >>       conjugate-gradient diagonalization (diagonalization='cg').
> >>    - HP-Compaq alphas with cxml libraries: try to use
> >>       compiled Blas/Lapack (or better, Atlas) instead of those
> >>       contained in cxml (just load them before cxml).
> >>It might also be a consequence of the following case:
> >>   - Structural optimization goes wild after first or second step.
> >>      The algorithm used in structural optimization is not very robust.
> >>      If you start too far away from minimum, it may lead to badly
> >>      wrong atomic positions. Restart from a better starting point.
> >>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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> >>
> >>
> >>.
> >
> >= = = = = = = = = = = = = = = = = = = =
> >
> >
> >　　　　　　　　致
> >礼！
> >
> >
> >　　　　　　　　Zhenyu Li
> >　　　　　　　　zyli at sina.com
> >　　　　　　　　　　2003-08-28
> >
> >=================================================
> >   Zhenyu LI
> >   Ph.D. Candidate
> >   Open Laboratory of Bond Selective Chemistry,
> >   University of Science and Technology of China,
> >   Hefei, Anhui, 230026,
> >   People's Republic of China
> >   Tel.: 86-551-3603748,3603418
> >   Fax.: 86-551-3602969
> >   http://www.bsc.ustc.edu.cn/~zyli/whoami/
> >===================================================　　　　　　　　　　　
　　　
> >
> >
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
>
>= = = = = = = = = = = = = = = = = = = =
>
>
>　　　　　　　　致
>礼！
>
>
>　　　　　　　　Zhenyu Li
>　　　　　　　　zyli at sina.com
>　　　　　　　　　　2003-08-28
>
>=================================================
>    Zhenyu LI
>    Ph.D. Candidate
>    Open Laboratory of Bond Selective Chemistry,
>    University of Science and Technology of China,
>    Hefei, Anhui, 230026,
>    People's Republic of China
>    Tel.: 86-551-3603748,3603418
>    Fax.: 86-551-3602969
>    http://www.bsc.ustc.edu.cn/~zyli/whoami/
>===================================================　　　　　　　　　　　　
　　
>
>
>
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