...@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
?
---
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
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
OK, no time to work on this today, but maybe tomorrow. If you get to
Orlando, and go to Disney World, please check out the Touch a Molecule
exhibit in the Innoventions building.
On Mon, Dec 20, 2010 at 4:49 AM, pieremanuele canepa pc...@kent.ac.ukwrote:
Dear Bob
I commit a new Java class to
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
