[Pw_forum] error information

[ma Yanming]

Dear Zhenyu,

I can not find any explicit error in your input file.
But one thing I may state that you should be careful with the lattice 
vectors used in PWSCF.
You claim you get your input atomic positions from experiments.
But please be sure the experimental lattice vectors are the same with the 
ones in PWSCF, otherwise you should convert the atomic positions between 
the two different settings.

Good luck!


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: Re: [Pw_forum] error information
>Date: Fri, 29 Aug 2003 21:36:30 +0800
>
>Dear All
>
>	I have attached the input file with this email. My starting geometry
>is taken from experimental structure, I don't think it will be far from
>minimum. One thing now I noticed is that I have combined the norm 
conserving
>pseudopotential and ultrasoft pseudopotential, will this causes serious 
problem?
>
>Zhenyu LI
>
>======= 2003-08-28 23:52:00 您在来信中写道：=======
>
> >Dear Zhenyu,
> >
> >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...
> >
> >Your total force is getting crazy. Are you sure your input is correct?
> >Send your input file.
> >
> >Yanming Ma
> >
>
>
>=================================================
>    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/
>===================================================　　　　　　　　　　　　
　　
><< 75.in >>

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