[Pw_forum] error information

[Zhenyu Li]

Dear All,

	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:
---------------------------------------------------------------------------------
Total force =    46.997979     Total SCF correction =     0.000555
     searching for next position (pslinmin)...
     Eold  =  -1031.97922186
     Etot  =  -1035.35596607
     DEold =    -13.55214176
     DEtot =    -11.39808412
     linmin: 3rd order interpolation

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from linmin : error #         2
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
-----------------------------------------------------------------------------------
How to solve this problem now?

Zhenyu Li

	

======= 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/
===================================================