I think we are going to have a real problem with the GULP reader. The file
is an incomplete description of the system. We need to look into what other
files are in the output set. Maybe the .gout file is not the one to use. Do
you have contact with the writer of GULP?
Bob
On Tue, Dec 21, 2010 at 9:43 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> Hi bob,
>
> Also, I'm wondering if it might be interesting to design some sort of page
> that lets you click on a k-point and see the set of planes in a structure --
> maybe two applets side by side, one reciprocal and one real. Something like
> http://www.chembio.uoguelph.ca/educmat/chm729/recip/3vis.htm but actually
> 3D, not 2D. We could synchronize the applets so that as you rotate one, the
> other rotates as well. What do you think?
>
>
> It would be wonderful having two applets synchronized.
>
>
>
> The MgO has the wrong structure. Why don't we generate the whole structure
> filling the primitive cell. In fact if you bulkize the quartz you get 9
> atoms per cell. We could see if we have a enumeration business then or at
> least interpret how GULP enumerates the new atoms.
>
> What Do you think ?
>
>
> -------------------------------------------
>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>> Sent: Tuesday, December 21, 2010 1:40:46 PM
>> To: P.Canepa
>> Subject: Re: FW: [Jmol-developers] gulp class
>> Auto forwarded by a Rule Piere,
>>
>>
>> sure -- If I have to put back in the conventional cell information, I will
>> -- I just thought the primitive cell info should be enough, then ran into
>> those problems. I sent a note to the email associated with GULP but haven't
>> heard back. I'm really not optimistic that the necessary information is
>> available to do this right. Can you please:
>>
>> -- check GULP CIF output to see what's in that file?
>> -- check the MgO file -- I don't get the correct structure, and I don't
>> understand why the O atom is at {0 0 1/2} instead of {1/2 1/2 1/2}
>>
>> Also, I'm wondering if it might be interesting to design some sort of page
>> that lets you click on a k-point and see the set of planes in a structure --
>> maybe two applets side by side, one reciprocal and one real. Something like
>> http://www.chembio.uoguelph.ca/educmat/chm729/recip/3vis.htm but actually
>> 3D, not 2D. We could synchronize the applets so that as you rotate one, the
>> other rotates as well. What do you think?
>>
>> Bob
>>
>> On Tue, Dec 21, 2010 at 2:22 AM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
>>
>>> Bob can you look at the symmetry and models in gULP?
>>> Can you also look at the quantum espresso one? There I have problem with
>>> the cell setting.
>>>
>>> Thanks and Happy Xmas, Piero
>>>
>>> On Tue, Dec 21, 2010 at 12:31 AM, pieremanuele canepa <
>>> pieremanuele.can...@gmail.com> wrote:
>>>
>>>> Yes Bob, that's the problem. These atoms must generated using symmetry.
>>>> I am pretty sure that if the simulation were ran within p1 you would have
>>>> gotten a one by one correspondence.
>>>> I'll try it tomorrow.
>>>>
>>>> All the best, Piero
>>>>
>>>> On 21 Dec 2010 00:23, "P.Canepa" <pc...@kent.ac.uk> wrote:
>>>>
>>>>
>>>> -------------------------------------------
>>>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>>>>
>>>> Sent: Tuesday, December 21, 2010 12:22:58 AM
>>>>
>>>> To: jmol-developers@lists.sourceforge.net
>>>> Subject: Re: [Jmol-developers] gulp class
>>>> Auto forwarded by a Rule 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 simi...
>>>>>
>>>>> >
>>>>> ------------------------------------------------------------------------------
>>>>> > Lotusphere 2011
>>>>> >...
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Robert M. Hanson
>>>> Professor of Chemistry
>>>> St. Olaf College
>>>> 1520 St. Olaf Ave.
>>>> Northfield, MN 55...
>>>>
>>>>
>>>
>>>
>>> --
>>> *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
>>> -----------------------------------------------------------
>>>
>>>
>>
>>
>> --
>> 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
>>
>
>
>
> --
> *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
> -----------------------------------------------------------
>
>
>
> ------------------------------------------------------------------------------
> Lotusphere 2011
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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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