I made some changes. I'm not optimistic, though --
* Problems identified (Bob Hanson) --
*
* -- Are these "lattice vectors" for the primitive unit cell? I think so.
* Then, if that's the case, why do we not see a list of
symmetry-generated atoms?
*
* -- Frequency data number of atoms does not correspond to initial atom
count.
* It looks like there is a missing report of symmetry-generated atoms.
*
I don't see how you could implement the frequency data without knowing which
atoms they are associated with.
I don't see why sometimes the symmetry information is needed (quartz), and
sometimes it is not.
On Mon, Dec 20, 2010 at 4:49 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> Dear Bob
>
> I commit a new Java class to read output from GULP another periodic code
> very similar to crystal apart the molecular mechanic treatment of solids.
> There are two things a I cannot properly work out. Frequencies and the
> atomset!
> can you check them? The rest work just fine.
>
> I am still working on the class for Quantum Espresso!
>
>
> I would like to wish you a Merry Christmas and Happy New Year. I am going
> to come in US (Florida) to spend my holidays, part of my family lives there.
>
> Thanks a lot, Piero
>
>
> --
> *Please consider the environment before printing this e-mail.*
> **
> Pieremanuele Canepa
> Room 104
> Functional Material Group
> School of Physical Sciences, Ingram Building,
> University of Kent, Canterbury, Kent,
> CT2 7NH
> United Kingdom
>
> e-mail: pc...@kent.ac.uk
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
>
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--
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
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