Hi,
do you mean pseudo.gplot , but how can we plot a pseudo.psf with it?
regards
From: Marcos Verissimo Alves marcos.veriss...@uclouvain.be
To: SIESTA-L@listserv.uam.es
Sent: Thursday, January 15, 2009 11:41:58 PM
Subject: Re: [SIESTA-L] pseudo plot
Julie,
One does not plot the psf file. When you generate the pseudo, separate
files for the different channels are generated, and this is what the
scripts plot.
Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Julie Smart
Hi,
do you mean pseudo.gplot , but how can we plot a
Hello all,
I want to calculate the adsorption energy of two oxygen atoms which originally
formed an O2 molecule onto a surface. I think I have to take into account the
energy required to break the O2 bond before forming the surface-O bonds. Could
anyone give me an idea about how to do that?
Dear Roberto,
I did it as described in this paper: http://arxiv.org/abs/0809.5257
There you can also find refs. to similar calculations for oxidation.
Danil.
Hello all,
I want to calculate the adsorption energy of two oxygen atoms which
originally formed an O2 molecule onto a surface. I
Why don't you calculate the Born-charges in the unit cell?? The only reason
to do supercell calculations for the phonons is to get the
phonon-dispersion, right?. For the Born-charges you can use the same values
than for the unit cell for each equivalent atom in the supercell.
Cheers,
On Thu, Jan
Hello,
if I have a substitution reaction as follows:
AB+CD--AC+BD
and I calculate the four systems isolated with Siesta, can I calculate the
enthalpy of such a reaction as stated by the Hess's law? Or there is any
subtlety?
Thanks in advance,
Roberto
If you have correwctly calculated all intial and finals states the answer is
yes!
On Fri, Jan 16, 2009 at 10:02 PM, Roberto Veiga roberto.ve...@ymail.comwrote:
Hello,
if I have a substitution reaction as follows:
AB+CD--AC+BD
and I calculate the four systems isolated with Siesta, can I
Ok, so I have how to know if the reaction is endothermic or not just by
calculating the four isolated systems (the two reactants and the two products).
But in order to know if the reaction is spontaneous for T0, I have to compute
also the change in the entropy. It is not that easy, I guess...
If the reaction is in gas phase u can use [A] = [A0] + RTln(p/p0) and this
should give u the chemical potential ... if u have solid reagents the
chemical potentials are not sensitive to the temperature, and I guess u dont
have anything in solution.
Best Regards
NH
On Fri, Jan 16, 2009 at 10:27
I am interested on oxidation of a solid surface (SiC), where an O replaces a C
atom, forming a Si-O-Si onto the surface, with CO desorption.
Roberto
From: N H neyh...@gmail.com
To: SIESTA-L@listserv.uam.es
Sent: Friday, January 16, 2009 10:51:27 PM
Subject:
Hello!
Thanks for your help!
Maybe it is just Friday night and I am to tired or it isn't obvious. Could you
please give me a more detailed advice? Thanks again.
How do I include the Born charges in my Calculation? I couldn't find
something like UseSave...
As far as I understand the output, it
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