[Pw_forum] error information

[ma Yanming]

Dear Zhenyu,

I also met the same problem when I did the optimization with variable cell 
using PWSCF.
You can read the PWSCF manual, this is what Paolo replied you.
For my experiences, one main factor for this problem is that your starting 
structure is far from the final results. In this case, you may not choose 
the option "potential_extrapolation='wfc2'". Just use the default value.
For my case, I tried to change the ecut and ecutrho. But it did not help if 
I start with a crazy structure and with potential_extrapolation='wfc2'on. 
So if you can not guess the starting structure, it will help if you do not 
choose the option "potential_extrapolation='wfc2'".


Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: "Zhenyu Li" <zyli at sina.com>
>Reply-To: pw_forum at pwscf.org
>To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
>Subject: [Pw_forum] error information
>Date: Wed, 27 Aug 2003 22:53:51 +0800
>
>Dear PWSCF users
>
>	When using PWSCF 1.2.0 do some geometry optimization,
>I got the following error message:
>-------------------------------------------------------------------------------------

>      iteration #  1     ecut=    24.00 ryd     beta=0.30
>      Davidson diagonalization with overlap
>
>  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

>      from cdiaghg : error #       730
>      info =/= 0
>  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

>      stopping ...
>--------------------------------------------------------------------------------------

>What's the problem of my calculations?
>
>Best wishes
>Zhenyu LI
>
>
>
>=================================================
>    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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