I guess we are reading the .cell file. Is this a different file?
Pieremanuele, how hard would it be to read frequencies from CASTEP files?
On Thu, Sep 8, 2011 at 12:01 PM, Robert Hanson <[email protected]> wrote:
> oooh. Tell me all about it! We have a CASTEP output reader -- are we not
> getting frequencies there?
>
>
> On Thu, Sep 8, 2011 at 11:35 AM, Keith Refson <[email protected]> wrote:
>
>> Dear Robert,
>>
>> Yes, that has fixed it. Thanks very much for the very rapid response.
>>
>> Just to let you know the context, I am developing scripts to animate
>> the phonon vibrations from CASTEP output. This works by translating into
>> an xyz file, which seems by far the most convenient way of inputting
>> phonon data into JMol.
>>
>> Keith Refson
>>
>> Robert Hanson wrote:
>> > Good. I think I fixed it. See
>> > http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
>> >
>> >
>> > On Thu, Sep 8, 2011 at 10:01 AM, Keith Refson <[email protected]
>> > <mailto:[email protected]>> wrote:
>> >
>> > This is with Jmol 12.2.2RC5 run as a stand alone application under
>> > Linux.
>> >
>> > Robert Hanson wrote:
>> > > I don't know. Works for me. What version?
>> > >
>> > >
>> > > On Thu, Sep 8, 2011 at 7:10 AM, Keith Refson <[email protected]
>> > <mailto:[email protected]>
>> > > <mailto:[email protected] <mailto:[email protected]>>> wrote:
>> > >
>> > > 2
>> > > Mode 1, 1026.29 1/cm jmolscript: {load "" {1 1 1} PACKED
>> > unitcell
>> > > {2.573336 2.573336 2.573336 60.000000 60.000000 60.000000};
>> > vibration
>> > > scale 0; vibration on}
>> > > B 0.0000 0.0000 0.0000 0.0927 0.2005 -0.0564
>> > > N 1.2867 0.7429 0.5253 -0.0719 -0.1555 0.0438
>> > >
>> > >
>> > > (note the "vibration scale 0") still produces a vibration
>> > with a scale
>> > > which is clearly non-zero.
>> > >
>> > >
>> > > Is it possible that you are seeing this specifically with the
>> > > application (not the applet) and specifically for the first model
>> > you load?
>> >
>> > Yes, and yes. A second load of the xyz file into the same jmol
>> session
>> > does honour the "vibration scale" command.
>> >
>> > Keith
>> >
>> >
>> >
>> > >
>> > > Keith
>> > >
>> > >
>> >
>> ------------------------------------------------------------------------------
>> > > Doing More with Less: The Next Generation Virtual Desktop
>> > > What are the key obstacles that have prevented many
>> mid-market
>> > > businesses
>> > > from deploying virtual desktops? How do next-generation
>> virtual
>> > > desktops
>> > > provide companies an easier-to-deploy, easier-to-manage and
>> more
>> > > affordable
>> > > virtual desktop
>> > model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
>> > > _______________________________________________
>> > > Jmol-users mailing list
>> > > [email protected]
>> > <mailto:[email protected]>
>> > > <mailto:[email protected]
>> > <mailto:[email protected]>>
>> > > https://lists.sourceforge.net/lists/listinfo/jmol-users
>> > >
>> > >
>> > >
>> > >
>> > > --
>> > > Robert M. Hanson
>> > > Professor of Chemistry
>> > > St. Olaf College
>> > > 1520 St. Olaf Ave.
>> > > Northfield, MN 55057
>> > > http://www.stolaf.edu/people/hansonr
>> > > phone: 507-786-3107 <tel:507-786-3107>
>> > >
>> > >
>> > > If nature does not answer first what we want,
>> > > it is better to take what answer we get.
>> > >
>> > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>> > >
>> > >
>> > >
>> >
>> ------------------------------------------------------------------------------
>> > > Doing More with Less: The Next Generation Virtual Desktop
>> > > What are the key obstacles that have prevented many mid-market
>> > businesses
>> > > from deploying virtual desktops? How do next-generation virtual
>> > desktops
>> > > provide companies an easier-to-deploy, easier-to-manage and more
>> > affordable
>> > > virtual desktop
>> > model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
>> > >
>> > >
>> > >
>> > > _______________________________________________
>> > > Jmol-users mailing list
>> > > [email protected]
>> > <mailto:[email protected]>
>> > > https://lists.sourceforge.net/lists/listinfo/jmol-users
>> >
>> >
>> >
>> ------------------------------------------------------------------------------
>> > Doing More with Less: The Next Generation Virtual Desktop
>> > What are the key obstacles that have prevented many mid-market
>> > businesses
>> > from deploying virtual desktops? How do next-generation virtual
>> > desktops
>> > provide companies an easier-to-deploy, easier-to-manage and more
>> > affordable
>> > virtual desktop model.
>> http://www.accelacomm.com/jaw/sfnl/114/51426474/
>> > _______________________________________________
>> > Jmol-users mailing list
>> > [email protected]
>> > <mailto:[email protected]>
>> > https://lists.sourceforge.net/lists/listinfo/jmol-users
>> >
>> >
>> >
>> >
>> > --
>> > Robert M. Hanson
>> > Professor of Chemistry
>> > St. Olaf College
>> > 1520 St. Olaf Ave.
>> > Northfield, MN 55057
>> > http://www.stolaf.edu/people/hansonr
>> > phone: 507-786-3107
>> >
>> >
>> > If nature does not answer first what we want,
>> > it is better to take what answer we get.
>> >
>> > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>> >
>> >
>> >
>> ------------------------------------------------------------------------------
>> > Doing More with Less: The Next Generation Virtual Desktop
>> > What are the key obstacles that have prevented many mid-market
>> businesses
>> > from deploying virtual desktops? How do next-generation virtual
>> desktops
>> > provide companies an easier-to-deploy, easier-to-manage and more
>> affordable
>> > virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
>> >
>> >
>> >
>> > _______________________________________________
>> > Jmol-users mailing list
>> > [email protected]
>> > https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>>
>>
>> ------------------------------------------------------------------------------
>> Doing More with Less: The Next Generation Virtual Desktop
>> What are the key obstacles that have prevented many mid-market businesses
>> from deploying virtual desktops? How do next-generation virtual desktops
>> provide companies an easier-to-deploy, easier-to-manage and more
>> affordable
>> virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
>> _______________________________________________
>> Jmol-users mailing list
>> [email protected]
>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
Doing More with Less: The Next Generation Virtual Desktop
What are the key obstacles that have prevented many mid-market businesses
from deploying virtual desktops? How do next-generation virtual desktops
provide companies an easier-to-deploy, easier-to-manage and more affordable
virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
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