[Wien] x lstart error when using existing structure file

[Bo Qiu]

Thanks, Subin! It works fine now!

Sincerely,
Bo

On Sun, Mar 23, 2008 at 4:36 PM, <jadhikari at clarku.edu> wrote:

> Hi,
>
> Before running "x lstart" another command "instgen" is a must. It will
> generate case.inst file. The alternative is opening the struct file from
> structure editor of w2web and saving it, this will also generate the
> case.inst file and there is no need for separate instgen command.
>
> Subin
>
> > Dear Users and Developlers,
> >
> > Recently I want to calculate a series of slightly modified structures,
> so
> > I
> > made the first session and use structgen to generate the first
> structure.
> > After the first structure was got, I copied and saved it for futher use.
> > The
> > calculation for this time is totally fine.
> >
> > However, when later I created a new session then pasted and renamed the
> > previously saved file with a slight modification of one atom position,
> > during initialization, it failed at x lstart as:
> >
> >   SELECT XCPOT:
> >   recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
> >                 5: LSDA
> >                11: GGA (Wu-Cohen 2006)
> >   SELECT ENERGY to separate core and valence states:
> >   recommended: -6.0 Ry (check how much core charge leaks out of
> MT-sphere)
> >   ERROR IN OPENING UNIT:           5
> >         FILENAME:
> >  s_002.inst
> >     STATUS: old          FORM:formatted
> > OPEN FAILED
> >
> > 0.000u 0.004s 0:00.01 0.0%    0+0k 0+0io 0pf+0w
> >
> > Could you please help me with this? Because I really don't want to use
> > structgen to create the structure every time. Thanks a lot!
> >
> > Sincerely,
> > Bo
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
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>



-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
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