Yes I have! My boss knows personally the developers. We can speak to him!
GULP does transformations not printed currently. Of course I believe the
existence of some keywords to print them. However, the user must know them,
which is not the case.
Thanks, Piero
On Tue, Dec 21, 2010 at 5:05 PM, P.Canepa <pc...@kent.ac.uk> wrote:
>
> -------------------------------------------
> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
> Sent: Tuesday, December 21, 2010 5:04:37 PM
> To: jmol-developers@lists.sourceforge.net
> Subject: Re: [Jmol-developers] gulp class
> Auto forwarded by a Rule 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
>> Register now for Lotusphere 2011 and learn how
>> to connect the dots, take your collaborative environment
>> to the next level, and enter the era of Social Business.
>> http://p.sf.net/sfu/lotusphere-d2d
>> _______________________________________________
>> Jmol-developers mailing list
>> Jmol-developers@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/jmol-developers
>>
>>
>
>
> --
> 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
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