[Pw_forum] error information

[Zhenyu Li]

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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>
>.

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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/
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